benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C32H44N2O6 — CID 22096400

About benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 22096400) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 22096400
• Molecular Formula: C32H44N2O6
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.32
• IUPAC Name: benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc([C@@H]2CN(C(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)C[C@@]2(C)[C@@H](C)O)cc1OC1CCCC1
• InChI: InChI=1S/C32H44N2O6/c1-21(2)29(33-31(37)39-19-23-11-7-6-8-12-23)30(36)34-18-26(32(4,20-34)22(3)35)24-15-16-27(38-5)28(17-24)40-25-13-9-10-14-25/h6-8,11-12,15-17,21-22,25-26,29,35H,9-10,13-14,18-20H2,1-5H3,(H,33,37)/t22-,26+,29-,32+/m1/s1
• InChIKey: GGVKKRNSWBDPNJ-OGVRSINOSA-N
• XLogP: 5.28
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 22096400) is benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc([C@@H]2CN(C(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)C[C@@]2(C)[C@@H](C)O)cc1OC1CCCC1.

What is the InChIKey of benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GGVKKRNSWBDPNJ-OGVRSINOSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-21(2)29(33-31(37)39-19-23-11-7-6-8-12-23)30(36)34-18-26(32(4,20-34)22(3)35)24-15-16-27(38-5)28(17-24)40-25-13-9-10-14-25/h6-8,11-12,15-17,21-22,25-26,29,35H,9-10,13-14,18-20H2,1-5H3,(H,33,37)/t22-,26+,29-,32+/m1/s1.

What are the key properties of benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 552.71 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22096400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).