methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate

C26H34N2O5 — CID 131738625

IUPACmethyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)OC(C)(C)C)C1CCC(C)CC1
InChIInChI=1S/C26H34N2O5/c1-16-10-12-17(13-11-16)22(24(30)32-5)28-23(29)20-14-18-8-6-7-9-19(18)15-21(20)27-25(31)33-26(2,3)4/h6-9,14-17,22H,10-13H2,1-5H3,(H,27,31)(H,28,29)/t16?,17?,22-/m0/s1
InChIKeyWBCYHKVXTMTSCW-XWTGJVNOSA-N
MW454.57 g/mol
LogP5.28
Rot. Bonds5

About methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate

methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate (PubChem CID 131738625) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate
PubChem CID131738625
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Namemethyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)OC(C)(C)C)C1CCC(C)CC1
InChIInChI=1S/C26H34N2O5/c1-16-10-12-17(13-11-16)22(24(30)32-5)28-23(29)20-14-18-8-6-7-9-19(18)15-21(20)27-25(31)33-26(2,3)4/h6-9,14-17,22H,10-13H2,1-5H3,(H,27,31)(H,28,29)/t16?,17?,22-/m0/s1
InChIKeyWBCYHKVXTMTSCW-XWTGJVNOSA-N
XLogP5.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 131738628
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride
CID 57450480
methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
CID 90700745
methyl (2S)-2-cyclohexyl-2-[[3-[[5-(2,4,6-trimethylphenyl)furan-2-carbonyl]amino]naphthalene-2-carbonyl]amino]acetate
CID 91174241
tert-butyl N-[3-[[3-(methylamino)-3-oxopropyl]carbamoyl]naphthalen-2-yl]carbamate
CID 51129923
tert-butyl N-[2-[(2,5-dimethylcyclohexyl)amino]phenyl]carbamate
CID 107240249
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
CID 58911914
tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate
CID 122220716
tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 166889051
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-4-ylacetate
CID 86309585
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate (CID 131738625) is methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)OC(C)(C)C)C1CCC(C)CC1.
What is the InChIKey of methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate?
The InChIKey is WBCYHKVXTMTSCW-XWTGJVNOSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-16-10-12-17(13-11-16)22(24(30)32-5)28-23(29)20-14-18-8-6-7-9-19(18)15-21(20)27-25(31)33-26(2,3)4/h6-9,14-17,22H,10-13H2,1-5H3,(H,27,31)(H,28,29)/t16?,17?,22-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate?
methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate has a molecular weight of 454.57 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate is sourced from PubChem (CID 131738625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).