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

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

[(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 66784987) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name	[(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID	66784987
Molecular Formula	C27H35N5O4S
Molecular Weight	525.68 g/mol
Exact Mass	525.24
IUPAC Name	[(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-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)c4ccccc4)C[C@H]3N)C2)nc2ccccc21
InChI	InChI=1S/C27H35N5O4S/c1-36-16-8-15-32-25-13-6-5-12-24(25)29-26(32)20-9-7-14-30(17-20)27(33)22-18-31(19-23(22)28)37(34,35)21-10-3-2-4-11-21/h2-6,10-13,20,22-23H,7-9,14-19,28H2,1H3/t20-,22-,23-/m1/s1
InChIKey	RJQSGKSIYVXJKZ-YMPZKCBVSA-N
XLogP	2.43
TPSA	110.76 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 66784987) is [(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-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-(benzenesulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-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)c4ccccc4)C[C@H]3N)C2)nc2ccccc21.

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

The InChIKey is RJQSGKSIYVXJKZ-YMPZKCBVSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-36-16-8-15-32-25-13-6-5-12-24(25)29-26(32)20-9-7-14-30(17-20)27(33)22-18-31(19-23(22)28)37(34,35)21-10-3-2-4-11-21/h2-6,10-13,20,22-23H,7-9,14-19,28H2,1H3/t20-,22-,23-/m1/s1.

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

[(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 525.68 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66784987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).