(3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide

About (3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide

(3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide (PubChem CID 56933354) has the molecular formula C28H35ClN6O3 and a molecular weight of 539.08 g/mol. Its IUPAC name is (3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name	(3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide
PubChem CID	56933354
Molecular Formula	C28H35ClN6O3
Molecular Weight	539.08 g/mol
Exact Mass	538.25
IUPAC Name	(3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide
SMILES	COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(C(=O)Nc4ccc(Cl)cc4)C[C@H]3N)C2)nc2ccccc21
InChI	InChI=1S/C28H35ClN6O3/c1-38-15-5-14-35-25-8-3-2-7-24(25)32-26(35)19-6-4-13-33(16-19)27(36)22-17-34(18-23(22)30)28(37)31-21-11-9-20(29)10-12-21/h2-3,7-12,19,22-23H,4-6,13-18,30H2,1H3,(H,31,37)/t19-,22-,23-/m1/s1
InChIKey	FIDCNNLFITWYRW-UEVCKROQSA-N
XLogP	3.92
TPSA	105.72 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide?

The IUPAC name of (3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide (CID 56933354) is (3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide?

The canonical SMILES for (3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide is COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(C(=O)Nc4ccc(Cl)cc4)C[C@H]3N)C2)nc2ccccc21.

What is the InChIKey of (3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide?

The InChIKey is FIDCNNLFITWYRW-UEVCKROQSA-N. The full InChI is InChI=1S/C28H35ClN6O3/c1-38-15-5-14-35-25-8-3-2-7-24(25)32-26(35)19-6-4-13-33(16-19)27(36)22-17-34(18-23(22)30)28(37)31-21-11-9-20(29)10-12-21/h2-3,7-12,19,22-23H,4-6,13-18,30H2,1H3,(H,31,37)/t19-,22-,23-/m1/s1.

What are the key properties of (3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide?

(3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide has a molecular weight of 539.08 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 56933354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).