2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate

C48H62N4O10 — CID 146517824

IUPAC2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILESCc1[nH]c(NC(=O)CC2CC(C)(C)CC(C)(CNC(=O)Oc3ccc(C=O)cc3)C2)cc(=O)c1CCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)Oc2ccc(C=O)cc2)C1
InChIInChI=1S/C48H62N4O10/c1-31-38(16-17-60-42(57)19-35-22-46(4,5)28-48(7,24-35)30-50-44(59)62-37-14-10-33(26-54)11-15-37)39(55)20-40(51-31)52-41(56)18-34-21-45(2,3)27-47(6,23-34)29-49-43(58)61-36-12-8-32(25-53)9-13-36/h8-15,20,25-26,34-35H,16-19,21-24,27-30H2,1-7H3,(H,49,58)(H,50,59)(H2,51,52,55,56)
InChIKeyNNLJVMQRUDKPRQ-UHFFFAOYSA-N
MW855.04 g/mol
LogP8.36
Rot. Bonds16

About 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate

2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate (PubChem CID 146517824) has the molecular formula C48H62N4O10 and a molecular weight of 855.04 g/mol. Its IUPAC name is 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Name2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
PubChem CID146517824
Molecular FormulaC48H62N4O10
Molecular Weight855.04 g/mol
Exact Mass854.45
IUPAC Name2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILESCc1[nH]c(NC(=O)CC2CC(C)(C)CC(C)(CNC(=O)Oc3ccc(C=O)cc3)C2)cc(=O)c1CCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)Oc2ccc(C=O)cc2)C1
InChIInChI=1S/C48H62N4O10/c1-31-38(16-17-60-42(57)19-35-22-46(4,5)28-48(7,24-35)30-50-44(59)62-37-14-10-33(26-54)11-15-37)39(55)20-40(51-31)52-41(56)18-34-21-45(2,3)27-47(6,23-34)29-49-43(58)61-36-12-8-32(25-53)9-13-36/h8-15,20,25-26,34-35H,16-19,21-24,27-30H2,1-7H3,(H,49,58)(H,50,59)(H2,51,52,55,56)
InChIKeyNNLJVMQRUDKPRQ-UHFFFAOYSA-N
XLogP8.36
TPSA199.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.04
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 162050760
ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 159485794
6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[5-[2-[2-[6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate
CID 165036085
3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate
CID 157145807
2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate
CID 158950894
2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 163887986
[5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid
CID 158993600
2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate
CID 158312663
4-[2-[3,3,5-trimethyl-5-[[4-(2-methylprop-2-enoyloxy)butoxycarbonylamino]methyl]cyclohexyl]acetyl]oxybutyl 2-methylprop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl 2-methylprop-2-enoate;4-[2-[3,3,5-trimethyl-5-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutyl prop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl prop-2-enoate
CID 160658782
phenyl N-[(5-benzamido-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 121431628
3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
CID 158775036
(4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 123331515

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The IUPAC name of 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate (CID 146517824) is 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate.
What is the SMILES notation for 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The canonical SMILES for 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate is Cc1[nH]c(NC(=O)CC2CC(C)(C)CC(C)(CNC(=O)Oc3ccc(C=O)cc3)C2)cc(=O)c1CCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)Oc2ccc(C=O)cc2)C1.
What is the InChIKey of 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The InChIKey is NNLJVMQRUDKPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N4O10/c1-31-38(16-17-60-42(57)19-35-22-46(4,5)28-48(7,24-35)30-50-44(59)62-37-14-10-33(26-54)11-15-37)39(55)20-40(51-31)52-41(56)18-34-21-45(2,3)27-47(6,23-34)29-49-43(58)61-36-12-8-32(25-53)9-13-36/h8-15,20,25-26,34-35H,16-19,21-24,27-30H2,1-7H3,(H,49,58)(H,50,59)(H2,51,52,55,56).
What are the key properties of 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate has a molecular weight of 855.04 g/mol, XLogP of 8.36, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate is sourced from PubChem (CID 146517824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).