(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C38H57N5O6S — CID 138456062

About (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 138456062) has the molecular formula C38H57N5O6S and a molecular weight of 711.97 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 138456062
• Molecular Formula: C38H57N5O6S
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.40
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: C=C(C)[C@@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC
• InChI: InChI=1S/C38H57N5O6S/c1-9-25(5)33(41-35(45)30-18-14-15-19-42(30)7)37(46)43(8)31(24(3)4)22-32(49-10-2)36-40-29(23-50-36)34(44)39-28(20-26(6)38(47)48)21-27-16-12-11-13-17-27/h11-13,16-17,23,25-26,28,30-33H,3,9-10,14-15,18-22H2,1-2,4-8H3,(H,39,44)(H,41,45)(H,47,48)/t25-,26-,28+,30+,31+,32+,33-/m0/s1
• InChIKey: BUAFHXOGRABAIM-AXTXYJIMSA-N
• XLogP: 5.48
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 138456062) is (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

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

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is BUAFHXOGRABAIM-AXTXYJIMSA-N. The full InChI is InChI=1S/C38H57N5O6S/c1-9-25(5)33(41-35(45)30-18-14-15-19-42(30)7)37(46)43(8)31(24(3)4)22-32(49-10-2)36-40-29(23-50-36)34(44)39-28(20-26(6)38(47)48)21-27-16-12-11-13-17-27/h11-13,16-17,23,25-26,28,30-33H,3,9-10,14-15,18-22H2,1-2,4-8H3,(H,39,44)(H,41,45)(H,47,48)/t25-,26-,28+,30+,31+,32+,33-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 711.97 g/mol, XLogP of 5.48, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 138456062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).