cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate

C29H32ClN7O3 — CID 155690950

About cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate

cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 155690950) has the molecular formula C29H32ClN7O3 and a molecular weight of 562.07 g/mol. Its IUPAC name is cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 155690950
• Molecular Formula: C29H32ClN7O3
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.23
• IUPAC Name: cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)Cn1cc(-c2ccc(Cl)c(C[C@H](NC(=O)OC3CC3)C(=O)Nc3ccc(-c4cncn4C)cc3)c2)nn1
• InChI: InChI=1S/C29H32ClN7O3/c1-18(2)15-37-16-26(34-35-37)20-6-11-24(30)21(12-20)13-25(33-29(39)40-23-9-10-23)28(38)32-22-7-4-19(5-8-22)27-14-31-17-36(27)3/h4-8,11-12,14,16-18,23,25H,9-10,13,15H2,1-3H3,(H,32,38)(H,33,39)/t25-/m0/s1
• InChIKey: VMOHDBRXWRDJPH-VWLOTQADSA-N
• XLogP: 5.09
• TPSA: 115.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 155690950) is cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate is CC(C)Cn1cc(-c2ccc(Cl)c(C[C@H](NC(=O)OC3CC3)C(=O)Nc3ccc(-c4cncn4C)cc3)c2)nn1.

What is the InChIKey of cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is VMOHDBRXWRDJPH-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32ClN7O3/c1-18(2)15-37-16-26(34-35-37)20-6-11-24(30)21(12-20)13-25(33-29(39)40-23-9-10-23)28(38)32-22-7-4-19(5-8-22)27-14-31-17-36(27)3/h4-8,11-12,14,16-18,23,25H,9-10,13,15H2,1-3H3,(H,32,38)(H,33,39)/t25-/m0/s1.

What are the key properties of cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 562.07 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl N-[(2S)-3-[2-chloro-5-[1-(2-methylpropyl)triazol-4-yl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155690950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).