(2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C25H35N7O5 — CID 163386414

IUPAC(2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCOc1ccc(C(CC(N)=O)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](n2cc(C3CC3)nn2)C(C)(C)C)cn1
InChIInChI=1S/C25H35N7O5/c1-25(2,3)22(32-13-18(29-30-32)14-5-6-14)24(36)31-12-16(33)9-19(31)23(35)28-17(10-20(26)34)15-7-8-21(37-4)27-11-15/h7-8,11,13-14,16-17,19,22,33H,5-6,9-10,12H2,1-4H3,(H2,26,34)(H,28,35)/t16-,17?,19+,22-/m0/s1
InChIKeyKEKGTONKRDBAMN-SIVBAOAWSA-N
MW513.60 g/mol
LogP0.84
Rot. Bonds9

About (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163386414) has the molecular formula C25H35N7O5 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163386414
Molecular FormulaC25H35N7O5
Molecular Weight513.60 g/mol
Exact Mass513.27
IUPAC Name(2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCOc1ccc(C(CC(N)=O)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](n2cc(C3CC3)nn2)C(C)(C)C)cn1
InChIInChI=1S/C25H35N7O5/c1-25(2,3)22(32-13-18(29-30-32)14-5-6-14)24(36)31-12-16(33)9-19(31)23(35)28-17(10-20(26)34)15-7-8-21(37-4)27-11-15/h7-8,11,13-14,16-17,19,22,33H,5-6,9-10,12H2,1-4H3,(H2,26,34)(H,28,35)/t16-,17?,19+,22-/m0/s1
InChIKeyKEKGTONKRDBAMN-SIVBAOAWSA-N
XLogP0.84
TPSA165.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151058
4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466117
(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
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 146151304
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[2-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146151251
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-(4-carbamoylcyclohexyl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387065
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 146151433
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1,3-oxazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 175466389
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(2-oxo-1H-pyridin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 175466133
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163386414) is (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is COc1ccc(C(CC(N)=O)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](n2cc(C3CC3)nn2)C(C)(C)C)cn1.
What is the InChIKey of (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is KEKGTONKRDBAMN-SIVBAOAWSA-N. The full InChI is InChI=1S/C25H35N7O5/c1-25(2,3)22(32-13-18(29-30-32)14-5-6-14)24(36)31-12-16(33)9-19(31)23(35)28-17(10-20(26)34)15-7-8-21(37-4)27-11-15/h7-8,11,13-14,16-17,19,22,33H,5-6,9-10,12H2,1-4H3,(H2,26,34)(H,28,35)/t16-,17?,19+,22-/m0/s1.
What are the key properties of (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 0.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[3-amino-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163386414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).