2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid

C22H33N2O8P — CID 67579640

IUPAC2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid
SMILESCC(CC(CCCC1CCCCC1)NC(=O)c1ccc(OP(=O)(O)O)cc1)(C(N)=O)C(=O)O
InChIInChI=1S/C22H33N2O8P/c1-22(20(23)26,21(27)28)14-17(9-5-8-15-6-3-2-4-7-15)24-19(25)16-10-12-18(13-11-16)32-33(29,30)31/h10-13,15,17H,2-9,14H2,1H3,(H2,23,26)(H,24,25)(H,27,28)(H2,29,30,31)
InChIKeyXLRAGKGFANJPEB-UHFFFAOYSA-N
MW484.49 g/mol
LogP2.97
Rot. Bonds12

About 2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid

2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid (PubChem CID 67579640) has the molecular formula C22H33N2O8P and a molecular weight of 484.49 g/mol. Its IUPAC name is 2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid.

Molecular Properties

Compound Name2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid
PubChem CID67579640
Molecular FormulaC22H33N2O8P
Molecular Weight484.49 g/mol
Exact Mass484.20
IUPAC Name2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid
SMILESCC(CC(CCCC1CCCCC1)NC(=O)c1ccc(OP(=O)(O)O)cc1)(C(N)=O)C(=O)O
InChIInChI=1S/C22H33N2O8P/c1-22(20(23)26,21(27)28)14-17(9-5-8-15-6-3-2-4-7-15)24-19(25)16-10-12-18(13-11-16)32-33(29,30)31/h10-13,15,17H,2-9,14H2,1H3,(H2,23,26)(H,24,25)(H,27,28)(H2,29,30,31)
InChIKeyXLRAGKGFANJPEB-UHFFFAOYSA-N
XLogP2.97
TPSA176.25 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(S)-4-[(S)-2-Acetylamino-3-(4-phosphonooxy-phenyl)-propionylamino]-4-benzylcarbamoyl-butyric acid
CID 11800140
(4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid
CID 10556032
(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid
CID 10747303
(2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid
CID 177135902
2-[(2-Fluoro-4-hydroxybenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 107675131
3-[(3,5-Ditert-butyl-4-hydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 21754661
(4S)-5-[3-cyclohexylpropyl(methyl)amino]-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid
CID 53682730
2-Carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid
CID 67579277
2-Carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid
CID 67579278
(4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid
CID 67579639
(2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid
CID 67579641
4-Amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid
CID 67611849

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid?
The IUPAC name of 2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid (CID 67579640) is 2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid.
What is the SMILES notation for 2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid?
The canonical SMILES for 2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid is CC(CC(CCCC1CCCCC1)NC(=O)c1ccc(OP(=O)(O)O)cc1)(C(N)=O)C(=O)O.
What is the InChIKey of 2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid?
The InChIKey is XLRAGKGFANJPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2O8P/c1-22(20(23)26,21(27)28)14-17(9-5-8-15-6-3-2-4-7-15)24-19(25)16-10-12-18(13-11-16)32-33(29,30)31/h10-13,15,17H,2-9,14H2,1H3,(H2,23,26)(H,24,25)(H,27,28)(H2,29,30,31).
What are the key properties of 2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid?
2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid has a molecular weight of 484.49 g/mol, XLogP of 2.97, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid is sourced from PubChem (CID 67579640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).