methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate

C29H33N3O5 — CID 57423544

IUPACmethyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
SMILESCOC(=O)C(NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCOCC1
InChIInChI=1S/C29H33N3O5/c1-17-13-18(2)25(19(3)14-17)32-29(35)30-24-16-22-8-6-5-7-21(22)15-23(24)27(33)31-26(28(34)36-4)20-9-11-37-12-10-20/h5-8,13-16,20,26H,9-12H2,1-4H3,(H,31,33)(H2,30,32,35)
InChIKeyPRBSKUKEDVPVFZ-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.11
Rot. Bonds6

About methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate

methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate (PubChem CID 57423544) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
PubChem CID57423544
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Namemethyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
SMILESCOC(=O)C(NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCOCC1
InChIInChI=1S/C29H33N3O5/c1-17-13-18(2)25(19(3)14-17)32-29(35)30-24-16-22-8-6-5-7-21(22)15-23(24)27(33)31-26(28(34)36-4)20-9-11-37-12-10-20/h5-8,13-16,20,26H,9-12H2,1-4H3,(H,31,33)(H2,30,32,35)
InChIKeyPRBSKUKEDVPVFZ-UHFFFAOYSA-N
XLogP5.11
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate with MolForge

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Related Compounds

(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
(2S)-3-(oxan-4-yloxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
CID 11555417
methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349285
methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
CID 90951483
methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 131738628
methyl (2S)-2-cyclohexyl-2-[[3-[[5-(2,4,6-trimethylphenyl)furan-2-carbonyl]amino]naphthalene-2-carbonyl]amino]acetate
CID 91174241
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349237
(2S,3R)-3-propan-2-yloxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
CID 44571998
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
N-(cyclohexylmethyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide
CID 58994763
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
CID 90700745

Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate (CID 57423544) is methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate is COC(=O)C(NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCOCC1.
What is the InChIKey of methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
The InChIKey is PRBSKUKEDVPVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-17-13-18(2)25(19(3)14-17)32-29(35)30-24-16-22-8-6-5-7-21(22)15-23(24)27(33)31-26(28(34)36-4)20-9-11-37-12-10-20/h5-8,13-16,20,26H,9-12H2,1-4H3,(H,31,33)(H2,30,32,35).
What are the key properties of methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate has a molecular weight of 503.60 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate is sourced from PubChem (CID 57423544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).