4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C32H46N4O5S — CID 137407038

About 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 137407038) has the molecular formula C32H46N4O5S and a molecular weight of 598.81 g/mol. Its IUPAC name is 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 137407038
• Molecular Formula: C32H46N4O5S
• Molecular Weight: 598.81 g/mol
• Exact Mass: 598.32
• IUPAC Name: 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: C#CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](N)[C@@H](C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1
• InChI: InChI=1S/C32H46N4O5S/c1-8-15-41-27(18-26(20(3)4)36(7)31(38)28(33)21(5)9-2)30-35-25(19-42-30)29(37)34-24(16-22(6)32(39)40)17-23-13-11-10-12-14-23/h1,10-14,19-22,24,26-28H,9,15-18,33H2,2-7H3,(H,34,37)(H,39,40)/t21-,22?,24?,26+,27+,28-/m0/s1
• InChIKey: XOHGXTNRSUDFFM-QUMWSHRESA-N
• XLogP: 4.53
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.81
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 137407038) is 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is C#CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](N)[C@@H](C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1.

What is the InChIKey of 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is XOHGXTNRSUDFFM-QUMWSHRESA-N. The full InChI is InChI=1S/C32H46N4O5S/c1-8-15-41-27(18-26(20(3)4)36(7)31(38)28(33)21(5)9-2)30-35-25(19-42-30)29(37)34-24(16-22(6)32(39)40)17-23-13-11-10-12-14-23/h1,10-14,19-22,24,26-28H,9,15-18,33H2,2-7H3,(H,34,37)(H,39,40)/t21-,22?,24?,26+,27+,28-/m0/s1.

What are the key properties of 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 598.81 g/mol, XLogP of 4.53, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 137407038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).