cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid

C26H28Cl2N2O6 — CID 59920213

IUPACcis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)CC[C@@]1(C)C(=O)N[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C26H28Cl2N2O6/c1-25(2)16(22(32)33)11-12-26(25,3)24(36)30-19(23(34)35)13-14-7-9-15(10-8-14)29-21(31)20-17(27)5-4-6-18(20)28/h4-10,16,19H,11-13H2,1-3H3,(H,29,31)(H,30,36)(H,32,33)(H,34,35)/t16-,19+,26-/m0/s1
InChIKeyVVTNYZYFDQSDFR-NNCILOIOSA-N
MW535.42 g/mol
LogP4.88
Rot. Bonds8

About cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid

cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 59920213) has the molecular formula C26H28Cl2N2O6 and a molecular weight of 535.42 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID59920213
Molecular FormulaC26H28Cl2N2O6
Molecular Weight535.42 g/mol
Exact Mass534.13
IUPAC Namecis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)CC[C@@]1(C)C(=O)N[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C26H28Cl2N2O6/c1-25(2)16(22(32)33)11-12-26(25,3)24(36)30-19(23(34)35)13-14-7-9-15(10-8-14)29-21(31)20-17(27)5-4-6-18(20)28/h4-10,16,19H,11-13H2,1-3H3,(H,29,31)(H,30,36)(H,32,33)(H,34,35)/t16-,19+,26-/m0/s1
InChIKeyVVTNYZYFDQSDFR-NNCILOIOSA-N
XLogP4.88
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 22898788
trans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 57018654
2-[[(1S,3R)-3-cyano-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 91007619
trans-(1S,3R)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59079986
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197
(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91526183
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid
CID 90759404
disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 22898718
(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-1-thia-4-azaspiro[4.4]nonane-4-carboxylic acid
CID 90696649
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbothioyl]amino]propanoic acid
CID 12042622

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid (CID 59920213) is cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)CC[C@@]1(C)C(=O)N[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is VVTNYZYFDQSDFR-NNCILOIOSA-N. The full InChI is InChI=1S/C26H28Cl2N2O6/c1-25(2)16(22(32)33)11-12-26(25,3)24(36)30-19(23(34)35)13-14-7-9-15(10-8-14)29-21(31)20-17(27)5-4-6-18(20)28/h4-10,16,19H,11-13H2,1-3H3,(H,29,31)(H,30,36)(H,32,33)(H,34,35)/t16-,19+,26-/m0/s1.
What are the key properties of cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 535.42 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 59920213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).