4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C37H34N2O9S — CID 6707856

About 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6707856) has the molecular formula C37H34N2O9S and a molecular weight of 682.75 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6707856
• Molecular Formula: C37H34N2O9S
• Molecular Weight: 682.75 g/mol
• Exact Mass: 682.20
• IUPAC Name: 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(NC1CC(=O)N(c2ccc([C@H]3O[C@@H](CSc4ccc(C(=O)O)cc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C37H34N2O9S/c40-20-23-6-8-25(9-7-23)32-18-29(22-49-30-16-12-26(13-17-30)35(43)44)47-36(48-32)27-10-14-28(15-11-27)39-33(41)19-31(34(39)42)38-37(45)46-21-24-4-2-1-3-5-24/h1-17,29,31-32,36,40H,18-22H2,(H,38,45)(H,43,44)/t29-,31?,32+,36+/m1/s1
• InChIKey: OJMPYLUPORWANB-ZMYLYKCBSA-N
• XLogP: 5.77
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.75
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6707856) is 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(NC1CC(=O)N(c2ccc([C@H]3O[C@@H](CSc4ccc(C(=O)O)cc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1.

What is the InChIKey of 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is OJMPYLUPORWANB-ZMYLYKCBSA-N. The full InChI is InChI=1S/C37H34N2O9S/c40-20-23-6-8-25(9-7-23)32-18-29(22-49-30-16-12-26(13-17-30)35(43)44)47-36(48-32)27-10-14-28(15-11-27)39-33(41)19-31(34(39)42)38-37(45)46-21-24-4-2-1-3-5-24/h1-17,29,31-32,36,40H,18-22H2,(H,38,45)(H,43,44)/t29-,31?,32+,36+/m1/s1.

What are the key properties of 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 682.75 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6707856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).