(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide

C24H35N5O3 — CID 151426858

IUPAC(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCCO)C2CCCCC2)cc1
InChIInChI=1S/C24H35N5O3/c1-16-21(17(2)28-27-16)18-10-12-20(13-11-18)25-23(31)22(19-8-5-4-6-9-19)26-24(32)29(3)14-7-15-30/h10-13,19,22,30H,4-9,14-15H2,1-3H3,(H,25,31)(H,26,32)(H,27,28)/t22-/m0/s1
InChIKeyPBRURWWFJICWLM-QFIPXVFZSA-N
MW441.58 g/mol
LogP3.60
Rot. Bonds8

About (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide

(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide (PubChem CID 151426858) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide
PubChem CID151426858
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCCO)C2CCCCC2)cc1
InChIInChI=1S/C24H35N5O3/c1-16-21(17(2)28-27-16)18-10-12-20(13-11-18)25-23(31)22(19-8-5-4-6-9-19)26-24(32)29(3)14-7-15-30/h10-13,19,22,30H,4-9,14-15H2,1-3H3,(H,25,31)(H,26,32)(H,27,28)/t22-/m0/s1
InChIKeyPBRURWWFJICWLM-QFIPXVFZSA-N
XLogP3.60
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide?
The IUPAC name of (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide (CID 151426858) is (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide.
What is the SMILES notation for (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide?
The canonical SMILES for (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCCO)C2CCCCC2)cc1.
What is the InChIKey of (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide?
The InChIKey is PBRURWWFJICWLM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-16-21(17(2)28-27-16)18-10-12-20(13-11-18)25-23(31)22(19-8-5-4-6-9-19)26-24(32)29(3)14-7-15-30/h10-13,19,22,30H,4-9,14-15H2,1-3H3,(H,25,31)(H,26,32)(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide?
(2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide has a molecular weight of 441.58 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 151426858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).