(2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide

C34H54N4O5 — CID 143355220

About (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide

(2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 143355220) has the molecular formula C34H54N4O5 and a molecular weight of 598.83 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143355220
• Molecular Formula: C34H54N4O5
• Molecular Weight: 598.83 g/mol
• Exact Mass: 598.41
• IUPAC Name: (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide
• SMILES: CCCCCCCC(Cc1ccccc1)NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CCC)C(=O)C(C)=O)C(C)(C)C
• InChI: InChI=1S/C34H54N4O5/c1-7-9-10-11-15-20-26(23-25-18-13-12-14-19-25)35-33(43)37-30(34(4,5)6)32(42)38-22-16-21-28(38)31(41)36-27(17-8-2)29(40)24(3)39/h12-14,18-19,26-28,30H,7-11,15-17,20-23H2,1-6H3,(H,36,41)(H2,35,37,43)/t26?,27?,28-,30?/m0/s1
• InChIKey: SQSJJYAKUXCTMW-YVWUVWRGSA-N
• XLogP: 5.11
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.83
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide (CID 143355220) is (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide is CCCCCCCC(Cc1ccccc1)NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CCC)C(=O)C(C)=O)C(C)(C)C.

What is the InChIKey of (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is SQSJJYAKUXCTMW-YVWUVWRGSA-N. The full InChI is InChI=1S/C34H54N4O5/c1-7-9-10-11-15-20-26(23-25-18-13-12-14-19-25)35-33(43)37-30(34(4,5)6)32(42)38-22-16-21-28(38)31(41)36-27(17-8-2)29(40)24(3)39/h12-14,18-19,26-28,30H,7-11,15-17,20-23H2,1-6H3,(H,36,41)(H2,35,37,43)/t26?,27?,28-,30?/m0/s1.

What are the key properties of (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide?

(2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 598.83 g/mol, XLogP of 5.11, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143355220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).