(2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C29H39N7O4 — CID 146151474

IUPAC(2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccncc1)n1cc(C2CC2)nn1
InChIInChI=1S/C29H39N7O4/c1-29(2,3)26(35-16-22(32-33-35)17-4-5-17)28(40)34-15-21(37)13-23(34)27(39)31-14-19-12-24(38)36(20-6-7-20)25(19)18-8-10-30-11-9-18/h8-11,16-17,19-21,23,25-26,37H,4-7,12-15H2,1-3H3,(H,31,39)/t19-,21+,23-,25-,26+/m0/s1
InChIKeyLIYDOPOQTCMMRL-QHUNPKPRSA-N
MW549.68 g/mol
LogP1.97
Rot. Bonds8

About (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151474) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID146151474
Molecular FormulaC29H39N7O4
Molecular Weight549.68 g/mol
Exact Mass549.31
IUPAC Name(2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccncc1)n1cc(C2CC2)nn1
InChIInChI=1S/C29H39N7O4/c1-29(2,3)26(35-16-22(32-33-35)17-4-5-17)28(40)34-15-21(37)13-23(34)27(39)31-14-19-12-24(38)36(20-6-7-20)25(19)18-8-10-30-11-9-18/h8-11,16-17,19-21,23,25-26,37H,4-7,12-15H2,1-3H3,(H,31,39)/t19-,21+,23-,25-,26+/m0/s1
InChIKeyLIYDOPOQTCMMRL-QHUNPKPRSA-N
XLogP1.97
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151451
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]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150829
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2,2-difluorospiro[2.4]heptan-1-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175941679
(2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151455
(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
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 146151522
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-hydroxy-3-(triazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 175941673
N-[2-(4-cyclopropylpyrimidin-2-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069028
(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
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
(2S,4R)-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150883

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151474) is (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccncc1)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is LIYDOPOQTCMMRL-QHUNPKPRSA-N. The full InChI is InChI=1S/C29H39N7O4/c1-29(2,3)26(35-16-22(32-33-35)17-4-5-17)28(40)34-15-21(37)13-23(34)27(39)31-14-19-12-24(38)36(20-6-7-20)25(19)18-8-10-30-11-9-18/h8-11,16-17,19-21,23,25-26,37H,4-7,12-15H2,1-3H3,(H,31,39)/t19-,21+,23-,25-,26+/m0/s1.
What are the key properties of (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[(2R,3S)-1-cyclopropyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).