[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate

C32H38N2O8S — CID 70106037

About [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate

[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate (PubChem CID 70106037) has the molecular formula C32H38N2O8S and a molecular weight of 610.73 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate
• PubChem CID: 70106037
• Molecular Formula: C32H38N2O8S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.23
• IUPAC Name: [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate
• SMILES: CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](OC(=O)O)[C@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1C
• InChI: InChI=1S/C32H38N2O8S/c1-5-14-34(43(37,38)29-13-6-21(2)17-22(29)3)16-15-33-19-26(24-9-12-27-28(18-24)41-20-40-27)31(42-32(35)36)30(33)23-7-10-25(39-4)11-8-23/h6-13,17-18,26,30-31H,5,14-16,19-20H2,1-4H3,(H,35,36)/t26-,30-,31+/m1/s1
• InChIKey: WATVDTCEKDBUJA-KPNCYPGSSA-N
• XLogP: 5.35
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

The IUPAC name of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate (CID 70106037) is [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate.

What is the SMILES notation for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

The canonical SMILES for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate is CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](OC(=O)O)[C@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1C.

What is the InChIKey of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

The InChIKey is WATVDTCEKDBUJA-KPNCYPGSSA-N. The full InChI is InChI=1S/C32H38N2O8S/c1-5-14-34(43(37,38)29-13-6-21(2)17-22(29)3)16-15-33-19-26(24-9-12-27-28(18-24)41-20-40-27)31(42-32(35)36)30(33)23-7-10-25(39-4)11-8-23/h6-13,17-18,26,30-31H,5,14-16,19-20H2,1-4H3,(H,35,36)/t26-,30-,31+/m1/s1.

What are the key properties of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate?

[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 610.73 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,4-dimethylphenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70106037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).