2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid

C28H25NO11 — CID 5327993

IUPAC2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid
SMILESO=C(O)COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C28H25NO11/c30-16-9-7-14(8-10-16)27(37)29-17-3-1-5-21(17)40-28(38)15-11-19(32)24(20(33)12-15)26(36)25-18(31)4-2-6-22(25)39-13-23(34)35/h2,4,6-12,17,21,30-33H,1,3,5,13H2,(H,29,37)(H,34,35)/t17-,21-/m1/s1
InChIKeyFSPDDRAYNYPNIF-DYESRHJHSA-N
MW551.50 g/mol
LogP2.71
Rot. Bonds9

About 2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid

2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid (PubChem CID 5327993) has the molecular formula C28H25NO11 and a molecular weight of 551.50 g/mol. Its IUPAC name is 2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid
PubChem CID5327993
Molecular FormulaC28H25NO11
Molecular Weight551.50 g/mol
Exact Mass551.14
IUPAC Name2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid
SMILESO=C(O)COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C28H25NO11/c30-16-9-7-14(8-10-16)27(37)29-17-3-1-5-21(17)40-28(38)15-11-19(32)24(20(33)12-15)26(36)25-18(31)4-2-6-22(25)39-13-23(34)35/h2,4,6-12,17,21,30-33H,1,3,5,13H2,(H,29,37)(H,34,35)/t17-,21-/m1/s1
InChIKeyFSPDDRAYNYPNIF-DYESRHJHSA-N
XLogP2.71
TPSA199.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid (CID 5327993) is 2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid is O=C(O)COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O.
What is the InChIKey of 2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid?
The InChIKey is FSPDDRAYNYPNIF-DYESRHJHSA-N. The full InChI is InChI=1S/C28H25NO11/c30-16-9-7-14(8-10-16)27(37)29-17-3-1-5-21(17)40-28(38)15-11-19(32)24(20(33)12-15)26(36)25-18(31)4-2-6-22(25)39-13-23(34)35/h2,4,6-12,17,21,30-33H,1,3,5,13H2,(H,29,37)(H,34,35)/t17-,21-/m1/s1.
What are the key properties of 2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid?
2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid has a molecular weight of 551.50 g/mol, XLogP of 2.71, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonylbenzoyl]-3-hydroxyphenoxy]acetic acid is sourced from PubChem (CID 5327993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).