4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C32H44N6O4 — CID 123588656

About 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 123588656) has the molecular formula C32H44N6O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 123588656
• Molecular Formula: C32H44N6O4
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.34
• IUPAC Name: 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(N)cc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C32H44N6O4/c1-19(34-5)28(39)37-27(32(2,3)4)31(42)38-18-23(35-29(40)21-13-15-22(33)16-14-21)17-26(38)30(41)36-25-12-8-10-20-9-6-7-11-24(20)25/h6-7,9,11,13-16,19,23,25-27,34H,8,10,12,17-18,33H2,1-5H3,(H,35,40)(H,36,41)(H,37,39)
• InChIKey: REMFQRXWLHPPGM-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 145.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 123588656) is 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(N)cc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is REMFQRXWLHPPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4/c1-19(34-5)28(39)37-27(32(2,3)4)31(42)38-18-23(35-29(40)21-13-15-22(33)16-14-21)17-26(38)30(41)36-25-12-8-10-20-9-6-7-11-24(20)25/h6-7,9,11,13-16,19,23,25-27,34H,8,10,12,17-18,33H2,1-5H3,(H,35,40)(H,36,41)(H,37,39).

What are the key properties of 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 576.74 g/mol, XLogP of 2.30, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123588656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).