N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide

C25H40N4O6S — CID 89281778

About N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide

N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide (PubChem CID 89281778) has the molecular formula C25H40N4O6S and a molecular weight of 524.68 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide.

Molecular Properties

• Compound Name: N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide
• PubChem CID: 89281778
• Molecular Formula: C25H40N4O6S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.27
• IUPAC Name: N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide
• SMILES: CCCCN(CCCCN)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C=O)[C@@H]1CCNS(C)(=O)=O
• InChI: InChI=1S/C25H40N4O6S/c1-3-4-12-28(13-6-5-10-26)25(31)16-29-15-20(19-7-8-23-24(14-19)35-18-34-23)21(17-30)22(29)9-11-27-36(2,32)33/h7-8,14,17,20-22,27H,3-6,9-13,15-16,18,26H2,1-2H3/t20-,21-,22+/m1/s1
• InChIKey: RQBSXBTUCVZRJK-VSKRKVRLSA-N
• XLogP: 1.31
• TPSA: 131.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide?

The IUPAC name of N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide (CID 89281778) is N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide.

What is the SMILES notation for N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide?

The canonical SMILES for N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide is CCCCN(CCCCN)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C=O)[C@@H]1CCNS(C)(=O)=O.

What is the InChIKey of N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide?

The InChIKey is RQBSXBTUCVZRJK-VSKRKVRLSA-N. The full InChI is InChI=1S/C25H40N4O6S/c1-3-4-12-28(13-6-5-10-26)25(31)16-29-15-20(19-7-8-23-24(14-19)35-18-34-23)21(17-30)22(29)9-11-27-36(2,32)33/h7-8,14,17,20-22,27H,3-6,9-13,15-16,18,26H2,1-2H3/t20-,21-,22+/m1/s1.

What are the key properties of N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide?

N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide has a molecular weight of 524.68 g/mol, XLogP of 1.31, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminobutyl)-2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]-N-butylacetamide is sourced from PubChem (CID 89281778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).