1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide (PubChem CID 175466612) has the molecular formula C23H33N7O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
PubChem CID	175466612
Molecular Formula	C23H33N7O3
Molecular Weight	455.56 g/mol
Exact Mass	455.26
IUPAC Name	1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
SMILES	CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCCNc1ccncc1)n1cc(C2CC2)nn1
InChI	InChI=1S/C23H33N7O3/c1-23(2,3)20(30-14-18(27-28-30)15-4-5-15)22(33)29-13-17(31)12-19(29)21(32)26-11-10-25-16-6-8-24-9-7-16/h6-9,14-15,17,19-20,31H,4-5,10-13H2,1-3H3,(H,24,25)(H,26,32)/t17?,19?,20-/m1/s1
InChIKey	GXDJQBNPWZSCTF-LYBXBRPPSA-N
XLogP	1.33
TPSA	125.27 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide (CID 175466612) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCCNc1ccncc1)n1cc(C2CC2)nn1.

What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GXDJQBNPWZSCTF-LYBXBRPPSA-N. The full InChI is InChI=1S/C23H33N7O3/c1-23(2,3)20(30-14-18(27-28-30)15-4-5-15)22(33)29-13-17(31)12-19(29)21(32)26-11-10-25-16-6-8-24-9-7-16/h6-9,14-15,17,19-20,31H,4-5,10-13H2,1-3H3,(H,24,25)(H,26,32)/t17?,19?,20-/m1/s1.

What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide?

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175466612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).