N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide

C31H35Cl2N5O4 — CID 66785869

About N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide

N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (PubChem CID 66785869) has the molecular formula C31H35Cl2N5O4 and a molecular weight of 612.56 g/mol. Its IUPAC name is N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 66785869
• Molecular Formula: C31H35Cl2N5O4
• Molecular Weight: 612.56 g/mol
• Exact Mass: 611.21
• IUPAC Name: N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)C2)nc2ccccc21
• InChI: InChI=1S/C31H35Cl2N5O4/c1-41-15-5-14-38-26-8-3-2-7-25(26)36-30(38)20-6-4-13-37(19-20)29(39)17-22(34)18-35-31(40)28-12-11-27(42-28)23-16-21(32)9-10-24(23)33/h2-3,7-12,16,20,22H,4-6,13-15,17-19,34H2,1H3,(H,35,40)/t20-,22+/m1/s1
• InChIKey: FOWIJYKKZIZXFM-IRLDBZIGSA-N
• XLogP: 5.49
• TPSA: 115.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
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 N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (CID 66785869) is N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)C2)nc2ccccc21.

What is the InChIKey of N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?

The InChIKey is FOWIJYKKZIZXFM-IRLDBZIGSA-N. The full InChI is InChI=1S/C31H35Cl2N5O4/c1-41-15-5-14-38-26-8-3-2-7-25(26)36-30(38)20-6-4-13-37(19-20)29(39)17-22(34)18-35-31(40)28-12-11-27(42-28)23-16-21(32)9-10-24(23)33/h2-3,7-12,16,20,22H,4-6,13-15,17-19,34H2,1H3,(H,35,40)/t20-,22+/m1/s1.

What are the key properties of N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?

N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide has a molecular weight of 612.56 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 66785869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).