N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide

C31H35ClN4O5 — CID 68559102

About N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide

N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide (PubChem CID 68559102) has the molecular formula C31H35ClN4O5 and a molecular weight of 579.10 g/mol. Its IUPAC name is N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide
• PubChem CID: 68559102
• Molecular Formula: C31H35ClN4O5
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.23
• IUPAC Name: N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide
• SMILES: CC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn(C)c([C@@H](C)NC(=O)c4ccco4)n3)cc2)cc1Cl
• InChI: InChI=1S/C31H35ClN4O5/c1-19(2)41-27-12-11-23(17-25(27)32)30(38)34-24(13-14-37)16-21-7-9-22(10-8-21)26-18-36(4)29(35-26)20(3)33-31(39)28-6-5-15-40-28/h5-12,15,17-20,24,37H,13-14,16H2,1-4H3,(H,33,39)(H,34,38)/t20-,24-/m1/s1
• InChIKey: ROXNVVQRQBDRMB-HYBUGGRVSA-N
• XLogP: 5.34
• TPSA: 118.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide (CID 68559102) is N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide is CC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn(C)c([C@@H](C)NC(=O)c4ccco4)n3)cc2)cc1Cl.

What is the InChIKey of N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide?

The InChIKey is ROXNVVQRQBDRMB-HYBUGGRVSA-N. The full InChI is InChI=1S/C31H35ClN4O5/c1-19(2)41-27-12-11-23(17-25(27)32)30(38)34-24(13-14-37)16-21-7-9-22(10-8-21)26-18-36(4)29(35-26)20(3)33-31(39)28-6-5-15-40-28/h5-12,15,17-20,24,37H,13-14,16H2,1-4H3,(H,33,39)(H,34,38)/t20-,24-/m1/s1.

What are the key properties of N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide?

N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide has a molecular weight of 579.10 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 68559102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).