trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C23H26N2O4 — CID 1314073

IUPACtrans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)ccc1NC(=O)Cc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-15-13-17(24-22(27)18-9-5-6-10-19(18)23(28)29)11-12-20(15)25-21(26)14-16-7-3-2-4-8-16/h2-4,7-8,11-13,18-19H,5-6,9-10,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t18-,19-/m0/s1
InChIKeyINGZANSMRIZXQS-OALUTQOASA-N
MW394.47 g/mol
LogP4.01
Rot. Bonds6

About trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1314073) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1314073
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nametrans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)ccc1NC(=O)Cc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-15-13-17(24-22(27)18-9-5-6-10-19(18)23(28)29)11-12-20(15)25-21(26)14-16-7-3-2-4-8-16/h2-4,7-8,11-13,18-19H,5-6,9-10,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t18-,19-/m0/s1
InChIKeyINGZANSMRIZXQS-OALUTQOASA-N
XLogP4.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6980110
trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51622080
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
2-[[4-(3-phenylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17233524
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738361
2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 5130314

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 1314073) is trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)ccc1NC(=O)Cc1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is INGZANSMRIZXQS-OALUTQOASA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15-13-17(24-22(27)18-9-5-6-10-19(18)23(28)29)11-12-20(15)25-21(26)14-16-7-3-2-4-8-16/h2-4,7-8,11-13,18-19H,5-6,9-10,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1314073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).