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

C28H34ClN5O4 — CID 66785483

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

(2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 66785483) has the molecular formula C28H34ClN5O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is (2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 66785483
• Molecular Formula: C28H34ClN5O4
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.23
• IUPAC Name: (2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: COCCCn1c(C2CCCN(C(=O)[C@@H]3CN(C(=O)Oc4ccccc4Cl)C[C@H]3N)C2)nc2ccccc21
• InChI: InChI=1S/C28H34ClN5O4/c1-37-15-7-14-34-24-11-4-3-10-23(24)31-26(34)19-8-6-13-32(16-19)27(35)20-17-33(18-22(20)30)28(36)38-25-12-5-2-9-21(25)29/h2-5,9-12,19-20,22H,6-8,13-18,30H2,1H3/t19?,20-,22-/m1/s1
• InChIKey: KPDTXXINXKGDFH-NQUCAWMESA-N
• XLogP: 3.89
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 66785483) is (2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for (2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is COCCCn1c(C2CCCN(C(=O)[C@@H]3CN(C(=O)Oc4ccccc4Cl)C[C@H]3N)C2)nc2ccccc21.

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

The InChIKey is KPDTXXINXKGDFH-NQUCAWMESA-N. The full InChI is InChI=1S/C28H34ClN5O4/c1-37-15-7-14-34-24-11-4-3-10-23(24)31-26(34)19-8-6-13-32(16-19)27(35)20-17-33(18-22(20)30)28(36)38-25-12-5-2-9-21(25)29/h2-5,9-12,19-20,22H,6-8,13-18,30H2,1H3/t19?,20-,22-/m1/s1.

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

(2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 540.06 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66785483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).