trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid

C28H32N2O9 — CID 5327968

About trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid (PubChem CID 5327968) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 5327968
• Molecular Formula: C28H32N2O9
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.21
• IUPAC Name: trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(O)c1)c1ccc(O)cc1
• InChI: InChI=1S/C28H32N2O9/c31-17-9-7-15(8-10-17)26(35)30-20-14-29-11-3-6-23(20)39-28(38)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-19(18)27(36)37/h7-10,12-13,18-20,23,29,31-33H,1-6,11,14H2,(H,30,35)(H,36,37)/t18-,19-,20-,23-/m1/s1
• InChIKey: VQRRRZBHTMCDDO-GLHSZLCASA-N
• XLogP: 2.58
• TPSA: 182.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid (CID 5327968) is trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid is O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(O)c1)c1ccc(O)cc1.

What is the InChIKey of trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid?

The InChIKey is VQRRRZBHTMCDDO-GLHSZLCASA-N. The full InChI is InChI=1S/C28H32N2O9/c31-17-9-7-15(8-10-17)26(35)30-20-14-29-11-3-6-23(20)39-28(38)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-19(18)27(36)37/h7-10,12-13,18-20,23,29,31-33H,1-6,11,14H2,(H,30,35)(H,36,37)/t18-,19-,20-,23-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid?

trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid has a molecular weight of 540.57 g/mol, XLogP of 2.58, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 5327968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).