(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]butanedioi IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]succinic acid Formula: C68H107N17O21S MolecularWeight: 1530.74348

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)N

InChI

InChI=1S/C68H107N17O21S/c1-10-37(8)55(84-60(97)43(25-38-15-12-11-13-16-38)78-64(101)50-17-14-21-85(50)67(104)45(24-35(4)5)74-52(90)29-72-56(93)40(69)20-22-107-9)66(103)82-49(32-88)63(100)77-44(26-39-28-71-33-73-39)58(95)80-47(30-86)62(99)76-42(23-34(2)3)59(96)83-54(36(6)7)65(102)81-48(31-87)61(98)75-41(18-19-51(70)89)57(94)79-46(68(105)106)27-53(91)92/h11-13,15-16,28,33-37,40-50,54-55,86-88H,10,14,17-27,29-32,69H2,1-9H3,(H2,70,89)(H,71,73)(H,72,93)(H,74,90)(H,75,98)(H,76,99)(H,77,100)(H,78,101)(H,79,94)(H,80,95)(H,81,102)(H,82,103)(H,83,96)(H,84,97)(H,91,92)(H,105,106)/t37-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1