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

C45H42N2O9S — CID 3617413

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

4-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 3617413) has the molecular formula C45H42N2O9S and a molecular weight of 786.90 g/mol. Its IUPAC name is 4-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 3617413
• Molecular Formula: C45H42N2O9S
• Molecular Weight: 786.90 g/mol
• Exact Mass: 786.26
• IUPAC Name: 4-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC1C(CSc2ccc(C(=O)O)cc2)OC(c2ccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C45H42N2O9S/c1-28-39(27-57-37-20-18-34(19-21-37)43(51)52)55-44(56-41(28)33-12-10-29(25-48)11-13-33)35-16-14-32(15-17-35)36-9-5-8-31(22-36)24-47-40(49)23-38(42(47)50)46-45(53)54-26-30-6-3-2-4-7-30/h2-22,28,38-39,41,44,48H,23-27H2,1H3,(H,46,53)(H,51,52)
• InChIKey: RTYRQNXLYLMTNR-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.90
LogP ≤ 5	7.68
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-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 3617413) is 4-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC1C(CSc2ccc(C(=O)O)cc2)OC(c2ccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is RTYRQNXLYLMTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N2O9S/c1-28-39(27-57-37-20-18-34(19-21-37)43(51)52)55-44(56-41(28)33-12-10-29(25-48)11-13-33)35-16-14-32(15-17-35)36-9-5-8-31(22-36)24-47-40(49)23-38(42(47)50)46-45(53)54-26-30-6-3-2-4-7-30/h2-22,28,38-39,41,44,48H,23-27H2,1H3,(H,46,53)(H,51,52).

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

4-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 786.90 g/mol, XLogP of 7.68, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 3617413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).