(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C27H39N3O6 — CID 59043982

About (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043982) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59043982
• Molecular Formula: C27H39N3O6
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1
• InChI: InChI=1S/C27H39N3O6/c1-4-5-6-7-9-19-11-13-20(14-12-19)25(34)29-24(18(2)3)27(36)30-15-8-10-22(30)26(35)28-21(17-31)16-23(32)33/h11-14,17-18,21-22,24H,4-10,15-16H2,1-3H3,(H,28,35)(H,29,34)(H,32,33)/t21-,22-,24-/m0/s1
• InChIKey: QCTIMJLWZZSOMS-FIXSFTCYSA-N
• XLogP: 2.71
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043982) is (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CCCCCCc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is QCTIMJLWZZSOMS-FIXSFTCYSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-4-5-6-7-9-19-11-13-20(14-12-19)25(34)29-24(18(2)3)27(36)30-15-8-10-22(30)26(35)28-21(17-31)16-23(32)33/h11-14,17-18,21-22,24H,4-10,15-16H2,1-3H3,(H,28,35)(H,29,34)(H,32,33)/t21-,22-,24-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 501.62 g/mol, XLogP of 2.71, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).