(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151256) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID	146151256
Molecular Formula	C28H38N6O4
Molecular Weight	522.65 g/mol
Exact Mass	522.30
IUPAC Name	(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide
SMILES	CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCCCC(=O)N1Cc2ccccc2C1)n1cc(C2CC2)nn1
InChI	InChI=1S/C28H38N6O4/c1-28(2,3)25(34-17-22(30-31-34)18-10-11-18)27(38)33-16-21(35)13-23(33)26(37)29-12-6-9-24(36)32-14-19-7-4-5-8-20(19)15-32/h4-5,7-8,17-18,21,23,25,35H,6,9-16H2,1-3H3,(H,29,37)/t21-,23+,25-/m1/s1
InChIKey	APCAZXUINZHDRO-NMVJMZGASA-N
XLogP	2.14
TPSA	120.66 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151256) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCCCC(=O)N1Cc2ccccc2C1)n1cc(C2CC2)nn1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is APCAZXUINZHDRO-NMVJMZGASA-N. The full InChI is InChI=1S/C28H38N6O4/c1-28(2,3)25(34-17-22(30-31-34)18-10-11-18)27(38)33-16-21(35)13-23(33)26(37)29-12-6-9-24(36)32-14-19-7-4-5-8-20(19)15-32/h4-5,7-8,17-18,21,23,25,35H,6,9-16H2,1-3H3,(H,29,37)/t21-,23+,25-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).