(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]-6-azanyl-hexanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoic acid

Systemtic Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]-6-azanyl-hexanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]-6-amino-hexanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-(3-phenoxyphenyl)propyl]amino]-6-amino-1-oxohexyl]amino]-4-amino-1,4-dioxobutyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]-6-amino-hexanoyl]amino]-4-amino-4-keto-butanoyl]amino]-3-methyl-valeric acid Formula: C53H76N12O11 MolecularWeight: 1057.24434

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CC(=CC=C1)OC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)C

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC(=CC=C1)OC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)C

InChI

InChI=1S/C53H76N12O11/c1-6-32(4)45(52(74)75)65-50(72)42(30-43(55)67)64-46(68)38(23-13-14-25-54)60-48(70)41(29-35-19-15-22-37(27-35)76-36-20-11-8-12-21-36)63-49(71)40(28-34-17-9-7-10-18-34)62-47(69)39(24-16-26-58-53(56)57)61-51(73)44(31(2)3)59-33(5)66/h7-12,15,17-22,27,31-32,38-42,44-45H,6,13-14,16,23-26,28-30,54H2,1-5H3,(H2,55,67)(H,59,66)(H,60,70)(H,61,73)(H,62,69)(H,63,71)(H,64,68)(H,65,72)(H,74,75)(H4,56,57,58)/t32-,38-,39-,40-,41-,42-,44-,45-/m0/s1