(4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C32H44N4O9 — CID 129177868

About (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 129177868) has the molecular formula C32H44N4O9 and a molecular weight of 628.72 g/mol. Its IUPAC name is (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 129177868
• Molecular Formula: C32H44N4O9
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.31
• IUPAC Name: (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C32H44N4O9/c1-20(2)28(35-24(37)9-7-6-8-18-36-25(38)15-16-26(36)39)30(43)34-23(14-17-27(40)41)29(42)33-22-12-10-21(11-13-22)19-45-31(44)32(3,4)5/h10-13,15-16,20,23,28H,6-9,14,17-19H2,1-5H3,(H,33,42)(H,34,43)(H,35,37)(H,40,41)/t23-,28-/m0/s1
• InChIKey: XKPRZADRDCCALN-FIPFOOKPSA-N
• XLogP: 2.69
• TPSA: 188.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 129177868) is (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XKPRZADRDCCALN-FIPFOOKPSA-N. The full InChI is InChI=1S/C32H44N4O9/c1-20(2)28(35-24(37)9-7-6-8-18-36-25(38)15-16-26(36)39)30(43)34-23(14-17-27(40)41)29(42)33-22-12-10-21(11-13-22)19-45-31(44)32(3,4)5/h10-13,15-16,20,23,28H,6-9,14,17-19H2,1-5H3,(H,33,42)(H,34,43)(H,35,37)(H,40,41)/t23-,28-/m0/s1.

What are the key properties of (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 628.72 g/mol, XLogP of 2.69, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 129177868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).