[(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C29H39N5O5S — CID 66786581

About [(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 66786581) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 66786581
• Molecular Formula: C29H39N5O5S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.27
• IUPAC Name: [(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)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)c4cc(C)ccc4OC)C[C@H]3N)C2)nc2ccccc21
• InChI: InChI=1S/C29H39N5O5S/c1-20-11-12-26(39-3)27(16-20)40(36,37)33-18-22(23(30)19-33)29(35)32-13-6-8-21(17-32)28-31-24-9-4-5-10-25(24)34(28)14-7-15-38-2/h4-5,9-12,16,21-23H,6-8,13-15,17-19,30H2,1-3H3/t21-,22-,23-/m1/s1
• InChIKey: YGAVEXAFNPSHBS-DNVJHFABSA-N
• XLogP: 2.74
• TPSA: 119.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 66786581) is [(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)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-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)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)c4cc(C)ccc4OC)C[C@H]3N)C2)nc2ccccc21.

What is the InChIKey of [(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is YGAVEXAFNPSHBS-DNVJHFABSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-20-11-12-26(39-3)27(16-20)40(36,37)33-18-22(23(30)19-33)29(35)32-13-6-8-21(17-32)28-31-24-9-4-5-10-25(24)34(28)14-7-15-38-2/h4-5,9-12,16,21-23H,6-8,13-15,17-19,30H2,1-3H3/t21-,22-,23-/m1/s1.

What are the key properties of [(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 569.73 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-amino-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66786581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).