4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide

C23H30N6O3 — CID 175466266

IUPAC4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(Cn2ccc3ccccc32)nn1)C(C)(C)C
InChIInChI=1S/C23H30N6O3/c1-23(2,3)20(22(32)28-14-17(30)11-19(28)21(31)24-4)29-13-16(25-26-29)12-27-10-9-15-7-5-6-8-18(15)27/h5-10,13,17,19-20,30H,11-12,14H2,1-4H3,(H,24,31)/t17?,19?,20-/m1/s1
InChIKeyVMNAJYVFKNWXNO-LYBXBRPPSA-N
MW438.53 g/mol
LogP1.58
Rot. Bonds5

About 4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide

4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466266) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID175466266
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(Cn2ccc3ccccc32)nn1)C(C)(C)C
InChIInChI=1S/C23H30N6O3/c1-23(2,3)20(22(32)28-14-17(30)11-19(28)21(31)24-4)29-13-16(25-26-29)12-27-10-9-15-7-5-6-8-18(15)27/h5-10,13,17,19-20,30H,11-12,14H2,1-4H3,(H,24,31)/t17?,19?,20-/m1/s1
InChIKeyVMNAJYVFKNWXNO-LYBXBRPPSA-N
XLogP1.58
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[2-[4-[(2,5-dimethylpyrrol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466736
1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466337
(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466702
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
(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[(4-methoxyanilino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 146151754
(2S,4R)-1-[(2S)-2-[4-(benzenesulfonamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151806
(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-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466252
(2R)-4-hydroxy-1-[2-[4-[(2-methoxyphenyl)sulfanylmethyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175465878
4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466828
1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465917

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide (CID 175466266) is 4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(Cn2ccc3ccccc32)nn1)C(C)(C)C.
What is the InChIKey of 4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is VMNAJYVFKNWXNO-LYBXBRPPSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-23(2,3)20(22(32)28-14-17(30)11-19(28)21(31)24-4)29-13-16(25-26-29)12-27-10-9-15-7-5-6-8-18(15)27/h5-10,13,17,19-20,30H,11-12,14H2,1-4H3,(H,24,31)/t17?,19?,20-/m1/s1.
What are the key properties of 4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).