N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

C29H37ClN4O5 — CID 23630050

About N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 23630050) has the molecular formula C29H37ClN4O5 and a molecular weight of 557.09 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
• PubChem CID: 23630050
• Molecular Formula: C29H37ClN4O5
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.25
• IUPAC Name: N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
• SMILES: CC(=O)N[C@H](c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C)[C@H](C)O
• InChI: InChI=1S/C29H37ClN4O5/c1-17(2)39-26-11-10-22(15-24(26)30)29(38)32-23(12-13-35)14-20-6-8-21(9-7-20)25-16-34(5)28(33-25)27(18(3)36)31-19(4)37/h6-11,15-18,23,27,35-36H,12-14H2,1-5H3,(H,31,37)(H,32,38)/t18-,23+,27-/m0/s1
• InChIKey: RJQJAHHZAREAMK-ZPBOBRSPSA-N
• XLogP: 3.81
• TPSA: 125.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

The IUPAC name of N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (CID 23630050) is N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is CC(=O)N[C@H](c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C)[C@H](C)O.

What is the InChIKey of N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

The InChIKey is RJQJAHHZAREAMK-ZPBOBRSPSA-N. The full InChI is InChI=1S/C29H37ClN4O5/c1-17(2)39-26-11-10-22(15-24(26)30)29(38)32-23(12-13-35)14-20-6-8-21(9-7-20)25-16-34(5)28(33-25)27(18(3)36)31-19(4)37/h6-11,15-18,23,27,35-36H,12-14H2,1-5H3,(H,31,37)(H,32,38)/t18-,23+,27-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 557.09 g/mol, XLogP of 3.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 23630050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).