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

C39H57N5O6S — CID 137407012

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

2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 137407012) has the molecular formula C39H57N5O6S and a molecular weight of 723.98 g/mol. Its IUPAC name is 2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: 2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
• PubChem CID: 137407012
• Molecular Formula: C39H57N5O6S
• Molecular Weight: 723.98 g/mol
• Exact Mass: 723.40
• IUPAC Name: 2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
• SMILES: C#CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1
• InChI: InChI=1S/C39H57N5O6S/c1-9-20-50-33(37-41-30(24-51-37)35(45)40-29(21-27(6)39(48)49)22-28-16-12-11-13-17-28)23-32(25(3)4)44(8)38(47)34(26(5)10-2)42-36(46)31-18-14-15-19-43(31)7/h1,11-13,16-17,24-27,29,31-34H,10,14-15,18-23H2,2-8H3,(H,40,45)(H,42,46)(H,48,49)/t26-,27?,29?,31+,32+,33+,34-/m0/s1
• InChIKey: PSHRCMHILBSADR-FMRRWIOASA-N
• XLogP: 5.17
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.98
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (CID 137407012) is 2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.

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

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

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

The InChIKey is PSHRCMHILBSADR-FMRRWIOASA-N. The full InChI is InChI=1S/C39H57N5O6S/c1-9-20-50-33(37-41-30(24-51-37)35(45)40-29(21-27(6)39(48)49)22-28-16-12-11-13-17-28)23-32(25(3)4)44(8)38(47)34(26(5)10-2)42-36(46)31-18-14-15-19-43(31)7/h1,11-13,16-17,24-27,29,31-34H,10,14-15,18-23H2,2-8H3,(H,40,45)(H,42,46)(H,48,49)/t26-,27?,29?,31+,32+,33+,34-/m0/s1.

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

2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 723.98 g/mol, XLogP of 5.17, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 137407012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).