1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C29H35N3O7S — CID 44557198

About 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 44557198) has the molecular formula C29H35N3O7S and a molecular weight of 569.68 g/mol. Its IUPAC name is 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 44557198
• Molecular Formula: C29H35N3O7S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.22
• IUPAC Name: 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: C[C@@H](NC(=O)c1cc(C(=O)NCC(O)(CO)COCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
• InChI: InChI=1S/C29H35N3O7S/c1-21(23-12-8-5-9-13-23)31-28(35)25-14-24(15-26(16-25)32(2)40(3,37)38)27(34)30-18-29(36,19-33)20-39-17-22-10-6-4-7-11-22/h4-16,21,33,36H,17-20H2,1-3H3,(H,30,34)(H,31,35)/t21-,29?/m1/s1
• InChIKey: ZWMZFYHPQHOQGH-QYWNIODHSA-N
• XLogP: 2.24
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 44557198) is 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)NCC(O)(CO)COCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1.

What is the InChIKey of 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is ZWMZFYHPQHOQGH-QYWNIODHSA-N. The full InChI is InChI=1S/C29H35N3O7S/c1-21(23-12-8-5-9-13-23)31-28(35)25-14-24(15-26(16-25)32(2)40(3,37)38)27(34)30-18-29(36,19-33)20-39-17-22-10-6-4-7-11-22/h4-16,21,33,36H,17-20H2,1-3H3,(H,30,34)(H,31,35)/t21-,29?/m1/s1.

What are the key properties of 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 569.68 g/mol, XLogP of 2.24, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44557198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).