(2S)-N-[(2S)-4-azanyl-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]pentanediamide

Systemtic Name: (2S)-N-[(2S)-4-azanyl-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]pentanediamide Openeye Name: (2S)-N-[(1S)-3-amino-1-[[(1R)-2-[(2S)-2-[[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-oxo-propyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]pentanediamide CAS Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-mercapto-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]-methylamino]-1-oxo-3-phenylpropyl]-methylamino]-1-oxo-3-phenylpropyl]amino]pentanediamide IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanediamide Traditional Name: (2S)-N-[(1S)-3-amino-1-[[(1R)-2-[(2S)-2-[[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-keto-propyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-mercapto-propanoyl]-methyl-amino]-3-phenyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]glutaramide Formula: C48H71N15O11S2 MolecularWeight: 1098.30124

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)C(=O)C(CC3=CC=CC=C3)N(C)C(=O)C(CS)N

Isomeric SMILES

CN([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)C(=O)[C@@H](CC3=CC=CC=C3)N(C)C(=O)[C@H](CS)N

InChI

InChI=1S/C48H71N15O11S2/c1-61(47(74)36(22-28-13-7-4-8-14-28)62(2)45(72)29(49)25-75)35(21-27-11-5-3-6-12-27)44(71)58-31(17-18-37(50)64)41(68)59-32(23-38(51)65)42(69)60-33(26-76)46(73)63-20-10-16-34(63)43(70)57-30(15-9-19-55-48(53)54)40(67)56-24-39(52)66/h3-8,11-14,29-36,75-76H,9-10,15-26,49H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,56,67)(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H4,53,54,55)/t29-,30-,31-,32-,33-,34-,35-,36+/m0/s1