5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid

C31H42N4O9 — CID 154951277

About 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid

5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid (PubChem CID 154951277) has the molecular formula C31H42N4O9 and a molecular weight of 614.70 g/mol. Its IUPAC name is 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid
• PubChem CID: 154951277
• Molecular Formula: C31H42N4O9
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.30
• IUPAC Name: 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid
• SMILES: CC(C)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CCCCC(=O)O)c1
• InChI: InChI=1S/C31H42N4O9/c1-18(2)27(34-23(36)16-35-24(37)13-14-25(35)38)29(42)32-19(3)28(41)33-22-12-11-21(17-44-30(43)31(4,5)6)20(15-22)9-7-8-10-26(39)40/h11-15,18-19,27H,7-10,16-17H2,1-6H3,(H,32,42)(H,33,41)(H,34,36)(H,39,40)/t19-,27?/m0/s1
• InChIKey: ZDDKPHSZWLOMAF-JDEXWRGDSA-N
• XLogP: 2.08
• TPSA: 188.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	2.08
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 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid?

The IUPAC name of 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid (CID 154951277) is 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid.

What is the SMILES notation for 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid?

The canonical SMILES for 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid is CC(C)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CCCCC(=O)O)c1.

What is the InChIKey of 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid?

The InChIKey is ZDDKPHSZWLOMAF-JDEXWRGDSA-N. The full InChI is InChI=1S/C31H42N4O9/c1-18(2)27(34-23(36)16-35-24(37)13-14-25(35)38)29(42)32-19(3)28(41)33-22-12-11-21(17-44-30(43)31(4,5)6)20(15-22)9-7-8-10-26(39)40/h11-15,18-19,27H,7-10,16-17H2,1-6H3,(H,32,42)(H,33,41)(H,34,36)(H,39,40)/t19-,27?/m0/s1.

What are the key properties of 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid?

5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid has a molecular weight of 614.70 g/mol, XLogP of 2.08, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid is sourced from PubChem (CID 154951277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).