trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid

C27H24N2O6 — CID 24768271

IUPACtrans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C27H24N2O6/c30-25(21-2-1-3-22(21)26(31)32)18-6-4-16(5-7-18)17-8-10-19(11-9-17)28-27(33)29-20-12-13-23-24(14-20)35-15-34-23/h4-14,21-22H,1-3,15H2,(H,31,32)(H2,28,29,33)/t21-,22-/m1/s1
InChIKeyRZNCBRKGQQQKBQ-FGZHOGPDSA-N
MW472.50 g/mol
LogP5.41
Rot. Bonds6

About trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 24768271) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID24768271
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Nametrans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C27H24N2O6/c30-25(21-2-1-3-22(21)26(31)32)18-6-4-16(5-7-18)17-8-10-19(11-9-17)28-27(33)29-20-12-13-23-24(14-20)35-15-34-23/h4-14,21-22H,1-3,15H2,(H,31,32)(H2,28,29,33)/t21-,22-/m1/s1
InChIKeyRZNCBRKGQQQKBQ-FGZHOGPDSA-N
XLogP5.41
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 24768271) is trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is RZNCBRKGQQQKBQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H24N2O6/c30-25(21-2-1-3-22(21)26(31)32)18-6-4-16(5-7-18)17-8-10-19(11-9-17)28-27(33)29-20-12-13-23-24(14-20)35-15-34-23/h4-14,21-22H,1-3,15H2,(H,31,32)(H2,28,29,33)/t21-,22-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 472.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 24768271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).