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

C27H34Cl2N6O3 — CID 66785238

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

1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 66785238) has the molecular formula C27H34Cl2N6O3 and a molecular weight of 561.51 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-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 66785238
• Molecular Formula: C27H34Cl2N6O3
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(3,4-dichlorophenyl)urea
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)Nc3ccc(Cl)c(Cl)c3)C2)nc2ccccc21
• InChI: InChI=1S/C27H34Cl2N6O3/c1-38-13-5-12-35-24-8-3-2-7-23(24)33-26(35)18-6-4-11-34(17-18)25(36)14-19(30)16-31-27(37)32-20-9-10-21(28)22(29)15-20/h2-3,7-10,15,18-19H,4-6,11-14,16-17,30H2,1H3,(H2,31,32,37)/t18-,19+/m1/s1
• InChIKey: LZWJLYBIPBDKNS-MOPGFXCFSA-N
• XLogP: 4.62
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	4.62
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-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(3,4-dichlorophenyl)urea (CID 66785238) is 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)urea?

The canonical SMILES for 1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(3,4-dichlorophenyl)urea is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)Nc3ccc(Cl)c(Cl)c3)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-(3,4-dichlorophenyl)urea?

The InChIKey is LZWJLYBIPBDKNS-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H34Cl2N6O3/c1-38-13-5-12-35-24-8-3-2-7-23(24)33-26(35)18-6-4-11-34(17-18)25(36)14-19(30)16-31-27(37)32-20-9-10-21(28)22(29)15-20/h2-3,7-10,15,18-19H,4-6,11-14,16-17,30H2,1H3,(H2,31,32,37)/t18-,19+/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-(3,4-dichlorophenyl)urea?

1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 561.51 g/mol, XLogP of 4.62, 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-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 66785238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).