(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C32H36N2O7 — CID 54366666

About (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54366666) has the molecular formula C32H36N2O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54366666
• Molecular Formula: C32H36N2O7
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.25
• IUPAC Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H36N2O7/c1-3-15-33(32(37)39-20-22-7-5-4-6-8-22)16-17-34-19-26(24-11-14-27-28(18-24)41-21-40-27)29(31(35)36)30(34)23-9-12-25(38-2)13-10-23/h4-14,18,26,29-30H,3,15-17,19-21H2,1-2H3,(H,35,36)/t26-,29+,30-/m1/s1
• InChIKey: UQGOSODLAJLVPV-JJZPZGAKSA-N
• XLogP: 5.31
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 54366666) is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is UQGOSODLAJLVPV-JJZPZGAKSA-N. The full InChI is InChI=1S/C32H36N2O7/c1-3-15-33(32(37)39-20-22-7-5-4-6-8-22)16-17-34-19-26(24-11-14-27-28(18-24)41-21-40-27)29(31(35)36)30(34)23-9-12-25(38-2)13-10-23/h4-14,18,26,29-30H,3,15-17,19-21H2,1-2H3,(H,35,36)/t26-,29+,30-/m1/s1.

What are the key properties of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 560.65 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54366666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).