[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate

C24H32N4O4 — CID 154616531

IUPAC[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate
SMILESCC1(O)CCC(NC(=O)O[C@H]2CC[C@@H](c3cc(NC(=O)Cc4ccccc4)n[nH]3)C2)CC1
InChIInChI=1S/C24H32N4O4/c1-24(31)11-9-18(10-12-24)25-23(30)32-19-8-7-17(14-19)20-15-21(28-27-20)26-22(29)13-16-5-3-2-4-6-16/h2-6,15,17-19,31H,7-14H2,1H3,(H,25,30)(H2,26,27,28,29)/t17-,18?,19+,24?/m1/s1
InChIKeyXGSUMLPCXRCMLY-GBGMBEOMSA-N
MW440.54 g/mol
LogP3.65
Rot. Bonds6

About [(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate

[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate (PubChem CID 154616531) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate
PubChem CID154616531
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate
SMILESCC1(O)CCC(NC(=O)O[C@H]2CC[C@@H](c3cc(NC(=O)Cc4ccccc4)n[nH]3)C2)CC1
InChIInChI=1S/C24H32N4O4/c1-24(31)11-9-18(10-12-24)25-23(30)32-19-8-7-17(14-19)20-15-21(28-27-20)26-22(29)13-16-5-3-2-4-6-16/h2-6,15,17-19,31H,7-14H2,1H3,(H,25,30)(H2,26,27,28,29)/t17-,18?,19+,24?/m1/s1
InChIKeyXGSUMLPCXRCMLY-GBGMBEOMSA-N
XLogP3.65
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate?
The IUPAC name of [(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate (CID 154616531) is [(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate.
What is the SMILES notation for [(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate?
The canonical SMILES for [(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate is CC1(O)CCC(NC(=O)O[C@H]2CC[C@@H](c3cc(NC(=O)Cc4ccccc4)n[nH]3)C2)CC1.
What is the InChIKey of [(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate?
The InChIKey is XGSUMLPCXRCMLY-GBGMBEOMSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-24(31)11-9-18(10-12-24)25-23(30)32-19-8-7-17(14-19)20-15-21(28-27-20)26-22(29)13-16-5-3-2-4-6-16/h2-6,15,17-19,31H,7-14H2,1H3,(H,25,30)(H2,26,27,28,29)/t17-,18?,19+,24?/m1/s1.
What are the key properties of [(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate?
[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate has a molecular weight of 440.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate is sourced from PubChem (CID 154616531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).