(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide

C22H35N5O3 — CID 90871398

IUPAC(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide
SMILESCC(C)Nc1cc(O)n([C@@H](CC2CCCC2)C(=O)Nc2ccn(CC(C)(C)O)n2)c1
InChIInChI=1S/C22H35N5O3/c1-15(2)23-17-12-20(28)27(13-17)18(11-16-7-5-6-8-16)21(29)24-19-9-10-26(25-19)14-22(3,4)30/h9-10,12-13,15-16,18,23,28,30H,5-8,11,14H2,1-4H3,(H,24,25,29)/t18-/m0/s1
InChIKeyLVTZGOLCQNVELO-SFHVURJKSA-N
MW417.55 g/mol
LogP3.74
Rot. Bonds9

About (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide

(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide (PubChem CID 90871398) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide
PubChem CID90871398
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Name(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide
SMILESCC(C)Nc1cc(O)n([C@@H](CC2CCCC2)C(=O)Nc2ccn(CC(C)(C)O)n2)c1
InChIInChI=1S/C22H35N5O3/c1-15(2)23-17-12-20(28)27(13-17)18(11-16-7-5-6-8-16)21(29)24-19-9-10-26(25-19)14-22(3,4)30/h9-10,12-13,15-16,18,23,28,30H,5-8,11,14H2,1-4H3,(H,24,25,29)/t18-/m0/s1
InChIKeyLVTZGOLCQNVELO-SFHVURJKSA-N
XLogP3.74
TPSA104.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-cyclopentyl-2-(4-cyclopentyloxy-2-hydroxypyrrol-1-yl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 91286970
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 67189739
tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate
CID 91026354
2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 68991679
(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
CID 91040216
(2R)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(3-methylsulfonylphenyl)propanamide
CID 67190211
2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 66899118
3-cyclopentyl-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]-2-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)propanamide
CID 66899088
(2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 66899900
(2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide
CID 90978749
(2S)-2-[2-hydroxy-4-[(2-methyl-1,3-benzoxazol-4-yl)oxy]pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide
CID 91119088
3-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 67504742

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide?
The IUPAC name of (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide (CID 90871398) is (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide.
What is the SMILES notation for (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide?
The canonical SMILES for (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide is CC(C)Nc1cc(O)n([C@@H](CC2CCCC2)C(=O)Nc2ccn(CC(C)(C)O)n2)c1.
What is the InChIKey of (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide?
The InChIKey is LVTZGOLCQNVELO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-15(2)23-17-12-20(28)27(13-17)18(11-16-7-5-6-8-16)21(29)24-19-9-10-26(25-19)14-22(3,4)30/h9-10,12-13,15-16,18,23,28,30H,5-8,11,14H2,1-4H3,(H,24,25,29)/t18-/m0/s1.
What are the key properties of (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide?
(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide has a molecular weight of 417.55 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide is sourced from PubChem (CID 90871398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).