4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C41H40N2O8S2 — CID 6707852

About 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6707852) has the molecular formula C41H40N2O8S2 and a molecular weight of 752.91 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6707852
• Molecular Formula: C41H40N2O8S2
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.22
• IUPAC Name: 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc([C@H]3O[C@@H](CSc4ccc(C(=O)O)cc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)cc1
• InChI: InChI=1S/C41H40N2O8S2/c1-27-7-21-36(22-8-27)53(48,49)43-37(23-28-5-3-2-4-6-28)39(45)42-33-17-13-32(14-18-33)41-50-34(26-52-35-19-15-31(16-20-35)40(46)47)24-38(51-41)30-11-9-29(25-44)10-12-30/h2-22,34,37-38,41,43-44H,23-26H2,1H3,(H,42,45)(H,46,47)/t34-,37-,38+,41+/m1/s1
• InChIKey: IXAKXNNDHCRTDI-HZGSERPCSA-N
• XLogP: 7.05
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6707852) is 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc([C@H]3O[C@@H](CSc4ccc(C(=O)O)cc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)cc1.

What is the InChIKey of 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is IXAKXNNDHCRTDI-HZGSERPCSA-N. The full InChI is InChI=1S/C41H40N2O8S2/c1-27-7-21-36(22-8-27)53(48,49)43-37(23-28-5-3-2-4-6-28)39(45)42-33-17-13-32(14-18-33)41-50-34(26-52-35-19-15-31(16-20-35)40(46)47)24-38(51-41)30-11-9-29(25-44)10-12-30/h2-22,34,37-38,41,43-44H,23-26H2,1H3,(H,42,45)(H,46,47)/t34-,37-,38+,41+/m1/s1.

What are the key properties of 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 752.91 g/mol, XLogP of 7.05, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6707852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).