1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide

C28H39N5O5 — CID 175466259

About 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide

1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175466259) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175466259
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: COCC1(CNC(=O)C2CC(O)CN2C(=O)[C@H](n2cc(C3CC3)nn2)C(C)(C)C)OCCc2ccccc21
• InChI: InChI=1S/C28H39N5O5/c1-27(2,3)24(33-15-22(30-31-33)19-9-10-19)26(36)32-14-20(34)13-23(32)25(35)29-16-28(17-37-4)21-8-6-5-7-18(21)11-12-38-28/h5-8,15,19-20,23-24,34H,9-14,16-17H2,1-4H3,(H,29,35)/t20?,23?,24-,28?/m0/s1
• InChIKey: CXULFSKWHNJJIC-WNHMABFHSA-N
• XLogP: 1.94
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide (CID 175466259) is 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide is COCC1(CNC(=O)C2CC(O)CN2C(=O)[C@H](n2cc(C3CC3)nn2)C(C)(C)C)OCCc2ccccc21.

What is the InChIKey of 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CXULFSKWHNJJIC-WNHMABFHSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-27(2,3)24(33-15-22(30-31-33)19-9-10-19)26(36)32-14-20(34)13-23(32)25(35)29-16-28(17-37-4)21-8-6-5-7-18(21)11-12-38-28/h5-8,15,19-20,23-24,34H,9-14,16-17H2,1-4H3,(H,29,35)/t20?,23?,24-,28?/m0/s1.

What are the key properties of 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide?

1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175466259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).