[(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C29H39N5O6S — CID 66786587

About [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 66786587) has the molecular formula C29H39N5O6S and a molecular weight of 585.73 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 66786587
• Molecular Formula: C29H39N5O6S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.26
• IUPAC Name: [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccc(OC)c(OC)c4)C[C@H]3N)C2)nc2ccccc21
• InChI: InChI=1S/C29H39N5O6S/c1-38-15-7-14-34-25-10-5-4-9-24(25)31-28(34)20-8-6-13-32(17-20)29(35)22-18-33(19-23(22)30)41(36,37)21-11-12-26(39-2)27(16-21)40-3/h4-5,9-12,16,20,22-23H,6-8,13-15,17-19,30H2,1-3H3/t20-,22-,23-/m1/s1
• InChIKey: WMDFCLLBQLPEHH-YMPZKCBVSA-N
• XLogP: 2.44
• TPSA: 129.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 66786587) is [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccc(OC)c(OC)c4)C[C@H]3N)C2)nc2ccccc21.

What is the InChIKey of [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is WMDFCLLBQLPEHH-YMPZKCBVSA-N. The full InChI is InChI=1S/C29H39N5O6S/c1-38-15-7-14-34-25-10-5-4-9-24(25)31-28(34)20-8-6-13-32(17-20)29(35)22-18-33(19-23(22)30)41(36,37)21-11-12-26(39-2)27(16-21)40-3/h4-5,9-12,16,20,22-23H,6-8,13-15,17-19,30H2,1-3H3/t20-,22-,23-/m1/s1.

What are the key properties of [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 585.73 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-amino-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66786587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).