(2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

C41H64N8O8S — CID 130343005

About (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

(2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 130343005) has the molecular formula C41H64N8O8S and a molecular weight of 829.08 g/mol. Its IUPAC name is (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• PubChem CID: 130343005
• Molecular Formula: C41H64N8O8S
• Molecular Weight: 829.08 g/mol
• Exact Mass: 828.46
• IUPAC Name: (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• SMILES: CCNC(=O)OC(C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CN)cc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C41H64N8O8S/c1-10-25(5)34(47-39(55)41(7)17-12-18-48(41)8)37(52)49(9)31(24(3)4)21-32(57-40(56)43-11-2)36-46-30(23-58-36)35(51)45-29(19-26(6)38(53)54)20-27-13-15-28(16-14-27)44-33(50)22-42/h13-16,23-26,29,31-32,34H,10-12,17-22,42H2,1-9H3,(H,43,56)(H,44,50)(H,45,51)(H,47,55)(H,53,54)/t25-,26-,29+,31+,32?,34-,41+/m0/s1
• InChIKey: KBRXBZULWUJHLY-PVOMIOMSSA-N
• XLogP: 4.17
• TPSA: 225.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.08
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (CID 130343005) is (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is CCNC(=O)OC(C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CN)cc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The InChIKey is KBRXBZULWUJHLY-PVOMIOMSSA-N. The full InChI is InChI=1S/C41H64N8O8S/c1-10-25(5)34(47-39(55)41(7)17-12-18-48(41)8)37(52)49(9)31(24(3)4)21-32(57-40(56)43-11-2)36-46-30(23-58-36)35(51)45-29(19-26(6)38(53)54)20-27-13-15-28(16-14-27)44-33(50)22-42/h13-16,23-26,29,31-32,34H,10-12,17-22,42H2,1-9H3,(H,43,56)(H,44,50)(H,45,51)(H,47,55)(H,53,54)/t25-,26-,29+,31+,32?,34-,41+/m0/s1.

What are the key properties of (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

(2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 829.08 g/mol, XLogP of 4.17, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 130343005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).