methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate

C24H26N2O6 — CID 156624697

IUPACmethyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CCC[C@@H](C(=O)Nc3ccc(COC=O)cc3)C2)cc1
InChIInChI=1S/C24H26N2O6/c1-31-24(30)17-7-11-21(12-8-17)26-23(29)19-4-2-3-18(13-19)22(28)25-20-9-5-16(6-10-20)14-32-15-27/h5-12,15,18-19H,2-4,13-14H2,1H3,(H,25,28)(H,26,29)/t18-,19+/m1/s1
InChIKeyHJIYKTUYCPFVQF-MOPGFXCFSA-N
MW438.48 g/mol
LogP3.53
Rot. Bonds8

About methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate

methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate (PubChem CID 156624697) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate
PubChem CID156624697
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namemethyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CCC[C@@H](C(=O)Nc3ccc(COC=O)cc3)C2)cc1
InChIInChI=1S/C24H26N2O6/c1-31-24(30)17-7-11-21(12-8-17)26-23(29)19-4-2-3-18(13-19)22(28)25-20-9-5-16(6-10-20)14-32-15-27/h5-12,15,18-19H,2-4,13-14H2,1H3,(H,25,28)(H,26,29)/t18-,19+/m1/s1
InChIKeyHJIYKTUYCPFVQF-MOPGFXCFSA-N
XLogP3.53
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
methyl 4-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate
CID 120616157
methyl 4-[(3-aminocyclopentanecarbonyl)amino]benzoate;hydrochloride
CID 119671365
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(methoxymethyl)benzamide
CID 41266000
3-[(4-carbamoylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63790295
methyl 4-[[2-(cyclobutanecarbonyloxy)acetyl]amino]benzoate
CID 8019672
methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109150256
methyl 4-[[4-(piperidine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109146046
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate (CID 156624697) is methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2CCC[C@@H](C(=O)Nc3ccc(COC=O)cc3)C2)cc1.
What is the InChIKey of methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The InChIKey is HJIYKTUYCPFVQF-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-31-24(30)17-7-11-21(12-8-17)26-23(29)19-4-2-3-18(13-19)22(28)25-20-9-5-16(6-10-20)14-32-15-27/h5-12,15,18-19H,2-4,13-14H2,1H3,(H,25,28)(H,26,29)/t18-,19+/m1/s1.
What are the key properties of methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate?
methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate has a molecular weight of 438.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S,3R)-3-[[4-(formyloxymethyl)phenyl]carbamoyl]cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 156624697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).