(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C35H37N3O7S — CID 125047392

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125047392) has the molecular formula C35H37N3O7S and a molecular weight of 643.76 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125047392
• Molecular Formula: C35H37N3O7S
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.24
• IUPAC Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C35H37N3O7S/c1-43-30-16-13-28(14-17-30)23-38(34(39)24-37(46(2,41)42)22-27-11-7-4-8-12-27)31(19-26-9-5-3-6-10-26)35(40)36-21-29-15-18-32-33(20-29)45-25-44-32/h3-18,20,31H,19,21-25H2,1-2H3,(H,36,40)/t31-/m1/s1
• InChIKey: ZJGBCUVRGGYAHD-WJOKGBTCSA-N
• XLogP: 4.14
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 125047392) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is ZJGBCUVRGGYAHD-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H37N3O7S/c1-43-30-16-13-28(14-17-30)23-38(34(39)24-37(46(2,41)42)22-27-11-7-4-8-12-27)31(19-26-9-5-3-6-10-26)35(40)36-21-29-15-18-32-33(20-29)45-25-44-32/h3-18,20,31H,19,21-25H2,1-2H3,(H,36,40)/t31-/m1/s1.

What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 643.76 g/mol, XLogP of 4.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125047392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).