(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxo-hexan-2-yl]amino]-1-oxo-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidene-propan-2-yl]amino]-1,4-dioxo-butan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[2-(1-sulfanylcyclohexyl)ethanoylamino]propanoyl]amino]-3-phenyl-propanoyl]amino]pentanediamide
[CAS# 135484-51-4]

Identification

• Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxo-hexan-2-yl]amino]-1-oxo-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidene-propan-2-yl]amino]-1,4-dioxo-butan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[2-(1-sulfanylcyclohexyl)ethanoylamino]propanoyl]amino]-3-phenyl-propanoyl]amino]pentanediamide
• Synonyms: (2S)-N-[(1S)-3-Amino-1-[[(1R)-2-[(2S)-2-[[(1S)-1-[[(1S)-5-Amino-1-Carbamoyl-Pentyl]Carbamoyl]-4-Guanidino-Butyl]Carbamoyl]Pyrrolidin-1-Yl]-1-Methanethioyl-2-Oxo-Ethyl]Carbamoyl]-3-Oxo-Propyl]-2-[[(2S)-2-[[(2S)-3-(4-Methoxyphenyl)-2-[[2-(1-Sulfanylcyclohexyl)Acetyl]Amino]Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]Pentanediamide; (2S)-N-[(1S)-3-Amino-1-[[[(1R)-2-[(2S)-2-[[[(1S)-1-[[[(1S)-5-Amino-1-Carbamoylpentyl]Amino]-Oxomethyl]-4-Guanidinobutyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-1-Methanethioyl-2-Oxoethyl]Amino]-Oxomethyl]-3-Oxopropyl]-2-[[(2S)-2-[[(2S)-2-[[2-(1-Mercaptocyclohexyl)-1-Oxoethyl]Amino]-3-(4-Methoxyphenyl)-1-Oxopropyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]Pentanediamide; (2S)-N-[(1S)-3-Amino-1-[[(1R)-2-[(2S)-2-[[(1S)-1-[[(1S)-5-Amino-1-Carbamoyl-Pentyl]Carbamoyl]-4-Guanidino-Butyl]Carbamoyl]Pyrrolidin-1-Yl]-2-Keto-1-Thioformyl-Ethyl]Carbamoyl]-3-Keto-Propyl]-2-[[(2S)-2-[[(2S)-2-[[2-(1-Mercaptocyclohexyl)Acetyl]Amino]-3-(4-Methoxyphenyl)Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]Glutaramide
• Molecular Formula: C₅₆H₈₃N₁₅O₁₂S₂
• Molecular Weight: 1222.49
• CAS Registry Number: 135484-51-4
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC2(S)CCCCC2)CC3=CC=C(OC)C=C3)CC4=CC=CC=C4)CCC(=O)N)CC(=O)N)C=S)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N
• InChI: 1S/C56H83N15O12S2/c1-83-35-19-17-34(18-20-35)29-39(64-46(74)31-56(85)23-7-3-8-24-56)50(78)68-40(28-33-12-4-2-5-13-33)51(79)66-38(21-22-44(58)72)49(77)69-41(30-45(59)73)52(80)70-42(32-84)54(82)71-27-11-16-43(71)53(81)67-37(15-10-26-63-55(61)62)48(76)65-36(47(60)75)14-6-9-25-57/h2,4-5,12-13,17-20,32,36-43,85H,3,6-11,14-16,21-31,57H2,1H3,(H2,58,72)(H2,59,73)(H2,60,75)(H,64,74)(H,65,76)(H,66,79)(H,67,81)(H,68,78)(H,69,77)(H,70,80)(H4,61,62,63)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: BNRRGFIABYAUHP-AQJXLSMYSA-N

Properties

• Density: 1.451g/cm³ (Cal.)