(2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C32H44N4O4 — CID 140858831

About (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858831) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858831
• Molecular Formula: C32H44N4O4
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.34
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1nnc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
• InChI: InChI=1S/C32H44N4O4/c1-32(2,3)25-26(33-19-23-18-24(20-16-11-17-20)34-35-29(23)40-4)27(21-12-7-5-8-13-21)36(28(25)31(38)39)30(37)22-14-9-6-10-15-22/h5,7-8,12-13,18,20,22,25-28,33H,6,9-11,14-17,19H2,1-4H3,(H,38,39)/t25-,26-,27-,28-/m0/s1
• InChIKey: MQYZDRQEHBNPDM-LJWNLINESA-N
• XLogP: 5.49
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140858831) is (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1nnc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is MQYZDRQEHBNPDM-LJWNLINESA-N. The full InChI is InChI=1S/C32H44N4O4/c1-32(2,3)25-26(33-19-23-18-24(20-16-11-17-20)34-35-29(23)40-4)27(21-12-7-5-8-13-21)36(28(25)31(38)39)30(37)22-14-9-6-10-15-22/h5,7-8,12-13,18,20,22,25-28,33H,6,9-11,14-17,19H2,1-4H3,(H,38,39)/t25-,26-,27-,28-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 548.73 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).