5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C31H34N2O7S — CID 6678314

About 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6678314) has the molecular formula C31H34N2O7S and a molecular weight of 578.69 g/mol. Its IUPAC name is 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6678314
• Molecular Formula: C31H34N2O7S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.21
• IUPAC Name: 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(NC(=O)CCCC(=O)O)cc3)O2)cc1
• InChI: InChI=1S/C31H34N2O7S/c1-20(35)32-24-13-15-27(16-14-24)41-19-26-17-28(22-7-5-21(18-34)6-8-22)40-31(39-26)23-9-11-25(12-10-23)33-29(36)3-2-4-30(37)38/h5-16,26,28,31,34H,2-4,17-19H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t26-,28+,31+/m0/s1
• InChIKey: XOXOJKYATJJLCO-PTYIDMFESA-N
• XLogP: 5.67
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6678314) is 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(NC(=O)CCCC(=O)O)cc3)O2)cc1.

What is the InChIKey of 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The InChIKey is XOXOJKYATJJLCO-PTYIDMFESA-N. The full InChI is InChI=1S/C31H34N2O7S/c1-20(35)32-24-13-15-27(16-14-24)41-19-26-17-28(22-7-5-21(18-34)6-8-22)40-31(39-26)23-9-11-25(12-10-23)33-29(36)3-2-4-30(37)38/h5-16,26,28,31,34H,2-4,17-19H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t26-,28+,31+/m0/s1.

What are the key properties of 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 578.69 g/mol, XLogP of 5.67, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6678314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).