5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid

C24H22ClNO6 — CID 59608322

IUPAC5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc(C(=O)O)o1)C(=O)O
InChIInChI=1S/C24H22ClNO6/c1-14(23(28)29)11-19(26-22(27)20-9-10-21(32-20)24(30)31)12-15-5-7-16(8-6-15)17-3-2-4-18(25)13-17/h2-10,13-14,19H,11-12H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t14-,19+/m1/s1
InChIKeySEXMGZXPJZODQW-KUHUBIRLSA-N
MW455.89 g/mol
LogP4.75
Rot. Bonds9

About 5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid

5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid (PubChem CID 59608322) has the molecular formula C24H22ClNO6 and a molecular weight of 455.89 g/mol. Its IUPAC name is 5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid
PubChem CID59608322
Molecular FormulaC24H22ClNO6
Molecular Weight455.89 g/mol
Exact Mass455.11
IUPAC Name5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc(C(=O)O)o1)C(=O)O
InChIInChI=1S/C24H22ClNO6/c1-14(23(28)29)11-19(26-22(27)20-9-10-21(32-20)24(30)31)12-15-5-7-16(8-6-15)17-3-2-4-18(25)13-17/h2-10,13-14,19H,11-12H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t14-,19+/m1/s1
InChIKeySEXMGZXPJZODQW-KUHUBIRLSA-N
XLogP4.75
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid (CID 59608322) is 5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid is C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc(C(=O)O)o1)C(=O)O.
What is the InChIKey of 5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid?
The InChIKey is SEXMGZXPJZODQW-KUHUBIRLSA-N. The full InChI is InChI=1S/C24H22ClNO6/c1-14(23(28)29)11-19(26-22(27)20-9-10-21(32-20)24(30)31)12-15-5-7-16(8-6-15)17-3-2-4-18(25)13-17/h2-10,13-14,19H,11-12H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t14-,19+/m1/s1.
What are the key properties of 5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid?
5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid has a molecular weight of 455.89 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4R)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 59608322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).