2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

C29H27NO10 — CID 5327919

IUPAC2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
SMILESO=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C29H27NO10/c31-17-11-9-15(10-12-17)27(36)30-19-6-2-1-3-8-23(19)40-29(39)16-13-21(33)25(22(34)14-16)26(35)24-18(28(37)38)5-4-7-20(24)32/h4-5,7,9-14,19,23,31-34H,1-3,6,8H2,(H,30,36)(H,37,38)/t19-,23-/m1/s1
InChIKeyMDRQBBNTQCZOBR-AUSIDOKSSA-N
MW549.53 g/mol
LogP3.73
Rot. Bonds7

About 2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (PubChem CID 5327919) has the molecular formula C29H27NO10 and a molecular weight of 549.53 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
PubChem CID5327919
Molecular FormulaC29H27NO10
Molecular Weight549.53 g/mol
Exact Mass549.16
IUPAC Name2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
SMILESO=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C29H27NO10/c31-17-11-9-15(10-12-17)27(36)30-19-6-2-1-3-8-23(19)40-29(39)16-13-21(33)25(22(34)14-16)26(35)24-18(28(37)38)5-4-7-20(24)32/h4-5,7,9-14,19,23,31-34H,1-3,6,8H2,(H,30,36)(H,37,38)/t19-,23-/m1/s1
InChIKeyMDRQBBNTQCZOBR-AUSIDOKSSA-N
XLogP3.73
TPSA190.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The IUPAC name of 2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (CID 5327919) is 2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is O=C(N[C@@H]1CCCCC[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-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The InChIKey is MDRQBBNTQCZOBR-AUSIDOKSSA-N. The full InChI is InChI=1S/C29H27NO10/c31-17-11-9-15(10-12-17)27(36)30-19-6-2-1-3-8-23(19)40-29(39)16-13-21(33)25(22(34)14-16)26(35)24-18(28(37)38)5-4-7-20(24)32/h4-5,7,9-14,19,23,31-34H,1-3,6,8H2,(H,30,36)(H,37,38)/t19-,23-/m1/s1.
What are the key properties of 2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid has a molecular weight of 549.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 5327919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).