2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

C28H25NO10S — CID 10099482

About 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (PubChem CID 10099482) has the molecular formula C28H25NO10S and a molecular weight of 567.57 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
• PubChem CID: 10099482
• Molecular Formula: C28H25NO10S
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.12
• IUPAC Name: 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
• SMILES: O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
• InChI: InChI=1S/C28H25NO10S/c30-16-8-6-14(7-9-16)26(35)29-18-13-40-10-2-5-22(18)39-28(38)15-11-20(32)24(21(33)12-15)25(34)23-17(27(36)37)3-1-4-19(23)31/h1,3-4,6-9,11-12,18,22,30-33H,2,5,10,13H2,(H,29,35)(H,36,37)/t18-,22-/m1/s1
• InChIKey: VBBJIIXIIXRQOK-XMSQKQJNSA-N
• XLogP: 3.29
• TPSA: 190.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?

The IUPAC name of 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (CID 10099482) is 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.

What is the SMILES notation for 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?

The canonical SMILES for 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.

What is the InChIKey of 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?

The InChIKey is VBBJIIXIIXRQOK-XMSQKQJNSA-N. The full InChI is InChI=1S/C28H25NO10S/c30-16-8-6-14(7-9-16)26(35)29-18-13-40-10-2-5-22(18)39-28(38)15-11-20(32)24(21(33)12-15)25(34)23-17(27(36)37)3-1-4-19(23)31/h1,3-4,6-9,11-12,18,22,30-33H,2,5,10,13H2,(H,29,35)(H,36,37)/t18-,22-/m1/s1.

What are the key properties of 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?

2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid has a molecular weight of 567.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 10099482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).