(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide

C27H39N5O4 — CID 146151059

IUPAC(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(C)(C)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)c1
InChIInChI=1S/C27H39N5O4/c1-26(2,3)23(32-15-21(29-30-32)17-10-11-17)25(35)31-14-19(33)13-22(31)24(34)28-16-27(4,5)18-8-7-9-20(12-18)36-6/h7-9,12,15,17,19,22-23,33H,10-11,13-14,16H2,1-6H3,(H,28,34)/t19-,22+,23-/m1/s1
InChIKeyPDTPVBMBTAIOKC-WTIAFYNJSA-N
MW497.64 g/mol
LogP2.81
Rot. Bonds8

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide (PubChem CID 146151059) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide
PubChem CID146151059
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(C)(C)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)c1
InChIInChI=1S/C27H39N5O4/c1-26(2,3)23(32-15-21(29-30-32)17-10-11-17)25(35)31-14-19(33)13-22(31)24(34)28-16-27(4,5)18-8-7-9-20(12-18)36-6/h7-9,12,15,17,19,22-23,33H,10-11,13-14,16H2,1-6H3,(H,28,34)/t19-,22+,23-/m1/s1
InChIKeyPDTPVBMBTAIOKC-WTIAFYNJSA-N
XLogP2.81
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide
CID 170220529
(2S,4R)-N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151548
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide
CID 175466596
(2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151108
(2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387000
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151256
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 175466612
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 169101550
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-dimethyl-1-pyrimidin-2-ylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 146150974
methyl 4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]cyclohexane-1-carboxylate
CID 169068898
(2S,4R)-N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387074
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide (CID 146151059) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide is COc1cccc(C(C)(C)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)c1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide?
The InChIKey is PDTPVBMBTAIOKC-WTIAFYNJSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-26(2,3)23(32-15-21(29-30-32)17-10-11-17)25(35)31-14-19(33)13-22(31)24(34)28-16-27(4,5)18-8-7-9-20(12-18)36-6/h7-9,12,15,17,19,22-23,33H,10-11,13-14,16H2,1-6H3,(H,28,34)/t19-,22+,23-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146151059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).