(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C33H44N2O4 — CID 140858678

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858678) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858678
• Molecular Formula: C33H44N2O4
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.33
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C2CC2)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/C33H44N2O4/c1-33(2,3)27-28(34-20-25-19-24(21-15-16-21)17-18-26(25)39-4)29(22-11-7-5-8-12-22)35(30(27)32(37)38)31(36)23-13-9-6-10-14-23/h5,7-8,11-12,17-19,21,23,27-30,34H,6,9-10,13-16,20H2,1-4H3,(H,37,38)/t27-,28-,29-,30-/m0/s1
• InChIKey: PCEZHSUNMVBOLB-KRCBVYEFSA-N
• XLogP: 6.31
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858678) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C2CC2)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-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is PCEZHSUNMVBOLB-KRCBVYEFSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-33(2,3)27-28(34-20-25-19-24(21-15-16-21)17-18-26(25)39-4)29(22-11-7-5-8-12-22)35(30(27)32(37)38)31(36)23-13-9-6-10-14-23/h5,7-8,11-12,17-19,21,23,27-30,34H,6,9-10,13-16,20H2,1-4H3,(H,37,38)/t27-,28-,29-,30-/m0/s1.

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

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 532.73 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).