(2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid

C38H55N3O7 — CID 158668309

About (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid (PubChem CID 158668309) has the molecular formula C38H55N3O7 and a molecular weight of 665.87 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 158668309
• Molecular Formula: C38H55N3O7
• Molecular Weight: 665.87 g/mol
• Exact Mass: 665.40
• IUPAC Name: (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)cc2)cc1
• InChI: InChI=1S/C38H55N3O7/c1-8-9-12-27-14-16-28(17-15-27)29-18-20-30(21-19-29)35(44)40-31(13-10-11-22-39-37(47)48-38(5,6)7)33(42)24-26(4)34(43)41-32(36(45)46)23-25(2)3/h14-21,25-26,31-32H,8-13,22-24H2,1-7H3,(H,39,47)(H,40,44)(H,41,43)(H,45,46)/t26-,31+,32+/m1/s1
• InChIKey: HZSSPRQMPJLYEV-GWTOPCPNSA-N
• XLogP: 6.70
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.87
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid (CID 158668309) is (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid?

The InChIKey is HZSSPRQMPJLYEV-GWTOPCPNSA-N. The full InChI is InChI=1S/C38H55N3O7/c1-8-9-12-27-14-16-28(17-15-27)29-18-20-30(21-19-29)35(44)40-31(13-10-11-22-39-37(47)48-38(5,6)7)33(42)24-26(4)34(43)41-32(36(45)46)23-25(2)3/h14-21,25-26,31-32H,8-13,22-24H2,1-7H3,(H,39,47)(H,40,44)(H,41,43)(H,45,46)/t26-,31+,32+/m1/s1.

What are the key properties of (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid has a molecular weight of 665.87 g/mol, XLogP of 6.70, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 158668309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).