3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide

C28H35ClN4O4 — CID 11497387

About 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide

3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 11497387) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 11497387
• Molecular Formula: C28H35ClN4O4
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.23
• IUPAC Name: 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
• SMILES: CCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)nc1[C@@H](C)NC=O
• InChI: InChI=1S/C28H35ClN4O4/c1-5-33-16-25(32-27(33)19(4)30-17-35)21-8-6-20(7-9-21)14-23(12-13-34)31-28(36)22-10-11-26(24(29)15-22)37-18(2)3/h6-11,15-19,23,34H,5,12-14H2,1-4H3,(H,30,35)(H,31,36)/t19-,23-/m1/s1
• InChIKey: XPUXPTGIPJMDKA-AUSIDOKSSA-N
• XLogP: 4.54
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?

The IUPAC name of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide (CID 11497387) is 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?

The canonical SMILES for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide is CCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)nc1[C@@H](C)NC=O.

What is the InChIKey of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?

The InChIKey is XPUXPTGIPJMDKA-AUSIDOKSSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-5-33-16-25(32-27(33)19(4)30-17-35)21-8-6-20(7-9-21)14-23(12-13-34)31-28(36)22-10-11-26(24(29)15-22)37-18(2)3/h6-11,15-19,23,34H,5,12-14H2,1-4H3,(H,30,35)(H,31,36)/t19-,23-/m1/s1.

What are the key properties of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?

3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 527.07 g/mol, XLogP of 4.54, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 11497387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).