(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-azanylpropanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-5-azanyl-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-azanylpropanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxohexyl]amino]-1,5-dioxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxohexyl]amino]-1,5-dioxopentyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-mercapto-propanoyl]amino]hexanoyl]amino]-5-keto-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-mercapto-propanoyl]amino]hexanoyl]amino]-5-keto-pentanoyl]amino]-3-phenyl-propionic acid Formula: C52H80N14O13S2 MolecularWeight: 1173.4076

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)C(=O)O)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N

InChI

InChI=1S/C52H80N14O13S2/c1-29(55)43(69)65-39(27-80)50(76)59-33(17-9-11-23-53)45(71)61-35(19-21-41(56)67)47(73)63-37(25-31-13-5-3-6-14-31)49(75)58-30(2)44(70)66-40(28-81)51(77)60-34(18-10-12-24-54)46(72)62-36(20-22-42(57)68)48(74)64-38(52(78)79)26-32-15-7-4-8-16-32/h3-8,13-16,29-30,33-40,80-81H,9-12,17-28,53-55H2,1-2H3,(H2,56,67)(H2,57,68)(H,58,75)(H,59,76)(H,60,77)(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,69)(H,66,70)(H,78,79)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1