methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate

C27H42N2O5 — CID 22502074

IUPACmethyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H42N2O5/c1-18(24(31)33-8)28-23(30)20-11-9-19(10-12-20)17-29(25(32)34-27(5,6)7)22-15-13-21(14-16-22)26(2,3)4/h9-12,18,21-22H,13-17H2,1-8H3,(H,28,30)
InChIKeyOYWRUACKQDGULY-UHFFFAOYSA-N
MW474.64 g/mol
LogP5.32
Rot. Bonds6

About methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate

methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate (PubChem CID 22502074) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
PubChem CID22502074
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Namemethyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H42N2O5/c1-18(24(31)33-8)28-23(30)20-11-9-19(10-12-20)17-29(25(32)34-27(5,6)7)22-15-13-21(14-16-22)26(2,3)4/h9-12,18,21-22H,13-17H2,1-8H3,(H,28,30)
InChIKeyOYWRUACKQDGULY-UHFFFAOYSA-N
XLogP5.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 18768905
methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70868572
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 141030159
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
CID 91562605
2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 122649911
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate
CID 60669043
methyl 2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate
CID 103711065
tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate
CID 140983946
tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 175016181
methyl 2-[(4-cyclopentylbenzoyl)amino]propanoate
CID 110487402

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate (CID 22502074) is methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate is COC(=O)C(C)NC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate?
The InChIKey is OYWRUACKQDGULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-18(24(31)33-8)28-23(30)20-11-9-19(10-12-20)17-29(25(32)34-27(5,6)7)22-15-13-21(14-16-22)26(2,3)4/h9-12,18,21-22H,13-17H2,1-8H3,(H,28,30).
What are the key properties of methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate?
methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate has a molecular weight of 474.64 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 22502074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).