(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C24H30N6O3 — CID 146151814

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(-c2ccc3nc(C)ccc3c2)nn1)C(C)(C)C
InChIInChI=1S/C24H30N6O3/c1-14-6-7-15-10-16(8-9-18(15)26-14)19-13-30(28-27-19)21(24(2,3)4)23(33)29-12-17(31)11-20(29)22(32)25-5/h6-10,13,17,20-21,31H,11-12H2,1-5H3,(H,25,32)/t17-,20+,21-/m1/s1
InChIKeyPRIICNGFLGYVIP-JRGCBEDISA-N
MW450.54 g/mol
LogP2.10
Rot. Bonds4

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 146151814) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID146151814
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(-c2ccc3nc(C)ccc3c2)nn1)C(C)(C)C
InChIInChI=1S/C24H30N6O3/c1-14-6-7-15-10-16(8-9-18(15)26-14)19-13-30(28-27-19)21(24(2,3)4)23(33)29-12-17(31)11-20(29)22(32)25-5/h6-10,13,17,20-21,31H,11-12H2,1-5H3,(H,25,32)/t17-,20+,21-/m1/s1
InChIKeyPRIICNGFLGYVIP-JRGCBEDISA-N
XLogP2.10
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466680
1-[(2S)-3,3-dimethyl-2-[4-(3-phenylphenyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466072
1-[(2S)-2-[4-(3-chlorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466199
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151813
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-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151599
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151769
(2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465935
(2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466660
(2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466074
(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-[2-[4-[(2,5-dimethylpyrrol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466736

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 146151814) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(-c2ccc3nc(C)ccc3c2)nn1)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is PRIICNGFLGYVIP-JRGCBEDISA-N. The full InChI is InChI=1S/C24H30N6O3/c1-14-6-7-15-10-16(8-9-18(15)26-14)19-13-30(28-27-19)21(24(2,3)4)23(33)29-12-17(31)11-20(29)22(32)25-5/h6-10,13,17,20-21,31H,11-12H2,1-5H3,(H,25,32)/t17-,20+,21-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 146151814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).