1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea

C27H35ClN6O3 — CID 56933315

About 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea

1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea (PubChem CID 56933315) has the molecular formula C27H35ClN6O3 and a molecular weight of 527.07 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea
• PubChem CID: 56933315
• Molecular Formula: C27H35ClN6O3
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.25
• IUPAC Name: 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)Nc3ccccc3Cl)C2)nc2ccccc21
• InChI: InChI=1S/C27H35ClN6O3/c1-37-15-7-14-34-24-12-5-4-11-23(24)31-26(34)19-8-6-13-33(18-19)25(35)16-20(29)17-30-27(36)32-22-10-3-2-9-21(22)28/h2-5,9-12,19-20H,6-8,13-18,29H2,1H3,(H2,30,32,36)/t19-,20+/m1/s1
• InChIKey: JBORJDNGIKDGEK-UXHICEINSA-N
• XLogP: 3.97
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea?

The IUPAC name of 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea (CID 56933315) is 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea.

What is the SMILES notation for 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea?

The canonical SMILES for 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)Nc3ccccc3Cl)C2)nc2ccccc21.

What is the InChIKey of 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea?

The InChIKey is JBORJDNGIKDGEK-UXHICEINSA-N. The full InChI is InChI=1S/C27H35ClN6O3/c1-37-15-7-14-34-24-12-5-4-11-23(24)31-26(34)19-8-6-13-33(18-19)25(35)16-20(29)17-30-27(36)32-22-10-3-2-9-21(22)28/h2-5,9-12,19-20H,6-8,13-18,29H2,1H3,(H2,30,32,36)/t19-,20+/m1/s1.

What are the key properties of 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea?

1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea has a molecular weight of 527.07 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 56933315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).