(2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid

C37H45NO6 — CID 139443408

About (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 139443408) has the molecular formula C37H45NO6 and a molecular weight of 599.77 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 139443408
• Molecular Formula: C37H45NO6
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.32
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(-c2ccccc2)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCC[C@@H](OC)C2)[C@H]1c1ccccc1
• InChI: InChI=1S/C37H45NO6/c1-37(2,3)31-33(36(40)41)38(35(39)27-17-12-18-29(22-27)42-4)32(25-15-10-7-11-16-25)34(31)44-23-28-21-26(19-20-30(28)43-5)24-13-8-6-9-14-24/h6-11,13-16,19-21,27,29,31-34H,12,17-18,22-23H2,1-5H3,(H,40,41)/t27-,29-,31-,32+,33+,34+/m1/s1
• InChIKey: RNGAKLPDDGJHFZ-YBVUDNBOSA-N
• XLogP: 7.15
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid (CID 139443408) is (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(-c2ccccc2)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCC[C@@H](OC)C2)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is RNGAKLPDDGJHFZ-YBVUDNBOSA-N. The full InChI is InChI=1S/C37H45NO6/c1-37(2,3)31-33(36(40)41)38(35(39)27-17-12-18-29(22-27)42-4)32(25-15-10-7-11-16-25)34(31)44-23-28-21-26(19-20-30(28)43-5)24-13-8-6-9-14-24/h6-11,13-16,19-21,27,29,31-34H,12,17-18,22-23H2,1-5H3,(H,40,41)/t27-,29-,31-,32+,33+,34+/m1/s1.

What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 599.77 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[(2-methoxy-5-phenylphenyl)methoxy]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139443408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).