(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid

C30H49N3O5 — CID 54396762

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid

(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 54396762) has the molecular formula C30H49N3O5 and a molecular weight of 531.74 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54396762
• Molecular Formula: C30H49N3O5
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.37
• IUPAC Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CC(C)(C)CCC
• InChI: InChI=1S/C30H49N3O5/c1-7-9-15-32(16-10-14-31(5)6)27(34)20-33-19-23(22-11-12-25-26(17-22)38-21-37-25)28(29(35)36)24(33)18-30(3,4)13-8-2/h11-12,17,23-24,28H,7-10,13-16,18-21H2,1-6H3,(H,35,36)/t23-,24+,28?/m1/s1
• InChIKey: VKNMLNLJBZSPCR-TYZCMFQESA-N
• XLogP: 4.68
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid (CID 54396762) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CC(C)(C)CCC.

What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?

The InChIKey is VKNMLNLJBZSPCR-TYZCMFQESA-N. The full InChI is InChI=1S/C30H49N3O5/c1-7-9-15-32(16-10-14-31(5)6)27(34)20-33-19-23(22-11-12-25-26(17-22)38-21-37-25)28(29(35)36)24(33)18-30(3,4)13-8-2/h11-12,17,23-24,28H,7-10,13-16,18-21H2,1-6H3,(H,35,36)/t23-,24+,28?/m1/s1.

What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?

(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 531.74 g/mol, XLogP of 4.68, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54396762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).