(2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C38H55N5O7S — CID 142601565

About (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 142601565) has the molecular formula C38H55N5O7S and a molecular weight of 725.95 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 142601565
• Molecular Formula: C38H55N5O7S
• Molecular Weight: 725.95 g/mol
• Exact Mass: 725.38
• IUPAC Name: (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CC(=O)O[C@H](CC(=C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C38H55N5O7S/c1-23(2)30(43(9)36(47)32(38(5,6)7)41-34(46)29-17-13-14-18-42(29)8)21-31(50-25(4)44)35-40-28(22-51-35)33(45)39-27(19-24(3)37(48)49)20-26-15-11-10-12-16-26/h10-12,15-16,22,24,27,29,31-32H,13-14,17-21H2,1-9H3,(H,39,45)(H,41,46)(H,48,49)/t24-,27+,29+,31+,32+/m0/s1
• InChIKey: PLNOFUMMODBZIJ-ZHORSMRESA-N
• XLogP: 5.36
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.95
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 142601565) is (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC(=O)O[C@H](CC(=C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is PLNOFUMMODBZIJ-ZHORSMRESA-N. The full InChI is InChI=1S/C38H55N5O7S/c1-23(2)30(43(9)36(47)32(38(5,6)7)41-34(46)29-17-13-14-18-42(29)8)21-31(50-25(4)44)35-40-28(22-51-35)33(45)39-27(19-24(3)37(48)49)20-26-15-11-10-12-16-26/h10-12,15-16,22,24,27,29,31-32H,13-14,17-21H2,1-9H3,(H,39,45)(H,41,46)(H,48,49)/t24-,27+,29+,31+,32+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 725.95 g/mol, XLogP of 5.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpent-3-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 142601565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).