(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoic aci

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoic aci Openeye Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]hexanoic ac IUPAC Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]hexanoic acid Formula: C64H107N19O20S MolecularWeight: 1494.71468

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)N

InChI

InChI=1S/C64H107N19O20S/c1-10-32(6)49(67)61(100)74-33(7)51(90)72-34(8)52(91)79-43(26-48(88)89)58(97)76-38(15-13-23-70-64(68)69)54(93)71-27-47(87)75-42(25-36-16-18-37(85)19-17-36)57(96)82-45(29-104)60(99)73-35(9)53(92)83-50(31(4)5)62(101)80-41(24-30(2)3)56(95)81-44(28-84)59(98)77-39(20-21-46(66)86)55(94)78-40(63(102)103)14-11-12-22-65/h16-19,30-35,38-45,49-50,84-85,104H,10-15,20-29,65,67H2,1-9H3,(H2,66,86)(H,71,93)(H,72,90)(H,73,99)(H,74,100)(H,75,87)(H,76,97)(H,77,98)(H,78,94)(H,79,91)(H,80,101)(H,81,95)(H,82,96)(H,83,92)(H,88,89)(H,102,103)(H4,68,69,70)/t32-,33-,34-,35-,38-,39-,40-,41-,42-,43-,44-,45-,49-,50-/m0/s1