(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

C25H31N5O5 — CID 91119088

IUPAC(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
SMILESCc1nc2c(Oc3cc(O)n([C@@H](CC(C)C)C(=O)Nc4ccn(CC(C)(C)O)n4)c3)cccc2o1
InChIInChI=1S/C25H31N5O5/c1-15(2)11-18(24(32)27-21-9-10-29(28-21)14-25(4,5)33)30-13-17(12-22(30)31)35-20-8-6-7-19-23(20)26-16(3)34-19/h6-10,12-13,15,18,31,33H,11,14H2,1-5H3,(H,27,28,32)/t18-/m0/s1
InChIKeyVLQLINSSFVXJCL-SFHVURJKSA-N
MW481.55 g/mol
LogP4.63
Rot. Bonds9

About (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

(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 (PubChem CID 91119088) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91119088
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(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
SMILESCc1nc2c(Oc3cc(O)n([C@@H](CC(C)C)C(=O)Nc4ccn(CC(C)(C)O)n4)c3)cccc2o1
InChIInChI=1S/C25H31N5O5/c1-15(2)11-18(24(32)27-21-9-10-29(28-21)14-25(4,5)33)30-13-17(12-22(30)31)35-20-8-6-7-19-23(20)26-16(3)34-19/h6-10,12-13,15,18,31,33H,11,14H2,1-5H3,(H,27,28,32)/t18-/m0/s1
InChIKeyVLQLINSSFVXJCL-SFHVURJKSA-N
XLogP4.63
TPSA127.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(2S)-2-[4-(2-chloro-3-methoxyphenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methylpentanamide
CID 91181434
(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
CID 90884135
(2S)-3-cyclopentyl-2-(4-cyclopentyloxy-2-hydroxypyrrol-1-yl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 91286970
(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
N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyridazin-1-yl]propanamide
CID 66893140
tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate
CID 91026354
(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide
CID 91172033
N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(3-phenoxyphenoxy)pyridazin-1-yl]propanamide
CID 66893458
(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide
CID 91556783
(2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide
CID 90978749
2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 66899118

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c(Oc3cc(O)n([C@@H](CC(C)C)C(=O)Nc4ccn(CC(C)(C)O)n4)c3)cccc2o1.
What is the InChIKey of (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?
The InChIKey is VLQLINSSFVXJCL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-15(2)11-18(24(32)27-21-9-10-29(28-21)14-25(4,5)33)30-13-17(12-22(30)31)35-20-8-6-7-19-23(20)26-16(3)34-19/h6-10,12-13,15,18,31,33H,11,14H2,1-5H3,(H,27,28,32)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.55 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91119088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).