(2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C23H31N5O3 — CID 175466327

IUPAC(2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(C2(c3ccccc3)CC2)nn1)C(C)(C)C
InChIInChI=1S/C23H31N5O3/c1-22(2,3)19(21(31)27-13-16(29)12-17(27)20(30)24-4)28-14-18(25-26-28)23(10-11-23)15-8-6-5-7-9-15/h5-9,14,16-17,19,29H,10-13H2,1-4H3,(H,24,30)/t16?,17-,19?/m1/s1
InChIKeyGOOXYWMRBXKAHS-TVRKMHQQSA-N
MW425.53 g/mol
LogP1.65
Rot. Bonds5

About (2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466327) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID175466327
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(C2(c3ccccc3)CC2)nn1)C(C)(C)C
InChIInChI=1S/C23H31N5O3/c1-22(2,3)19(21(31)27-13-16(29)12-17(27)20(30)24-4)28-14-18(25-26-28)23(10-11-23)15-8-6-5-7-9-15/h5-9,14,16-17,19,29H,10-13H2,1-4H3,(H,24,30)/t16?,17-,19?/m1/s1
InChIKeyGOOXYWMRBXKAHS-TVRKMHQQSA-N
XLogP1.65
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466326
4-hydroxy-1-[(2S)-2-[4-(4-hydroxyoxan-4-yl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466563
1-[(2S)-3,3-dimethyl-2-[4-(3-phenylphenyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466072
4-hydroxy-1-[2-[4-(3-hydroxy-3-phenylpropyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163386648
(2S,4R)-1-[(2S)-2-[4-(benzamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151746
tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 146151879
(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466702
(2R)-1-[3,3-dimethyl-2-(4-prop-1-en-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465884
(2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465935
(2S,4R)-1-[(2S)-2-[4-(benzenesulfonamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151806
(2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466195
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466327) is (2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(C2(c3ccccc3)CC2)nn1)C(C)(C)C.
What is the InChIKey of (2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is GOOXYWMRBXKAHS-TVRKMHQQSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-22(2,3)19(21(31)27-13-16(29)12-17(27)20(30)24-4)28-14-18(25-26-28)23(10-11-23)15-8-6-5-7-9-15/h5-9,14,16-17,19,29H,10-13H2,1-4H3,(H,24,30)/t16?,17-,19?/m1/s1.
What are the key properties of (2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).