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

IUPACcyclopropyl 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
SMILESCC(C)Cn1cc(-c2ccc(Cl)c(C[C@H](NC(=O)OC3CC3)C(=O)Nc3ccc(-c4cncn4C)cc3)c2)nn1
InChIInChI=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
InChIKeyVMOHDBRXWRDJPH-VWLOTQADSA-N
MW562.07 g/mol
LogP5.09
Rot. Bonds10

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 Namecyclopropyl 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 CID155690950
Molecular FormulaC29H32ClN7O3
Molecular Weight562.07 g/mol
Exact Mass561.23
IUPAC Namecyclopropyl 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
SMILESCC(C)Cn1cc(-c2ccc(Cl)c(C[C@H](NC(=O)OC3CC3)C(=O)Nc3ccc(-c4cncn4C)cc3)c2)nn1
InChIInChI=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
InChIKeyVMOHDBRXWRDJPH-VWLOTQADSA-N
XLogP5.09
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).