methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate

C29H34N2O4 — CID 55781665

IUPACmethyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIInChI=1S/C29H34N2O4/c1-19-3-7-23(8-4-19)28-13-21-11-22(14-28)16-29(15-21,18-28)27(34)31-24-9-5-20(6-10-24)12-25(32)30-17-26(33)35-2/h3-10,21-22H,11-18H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyAFSSMINVZYVZJS-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.30
Rot. Bonds7

About methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate

methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate (PubChem CID 55781665) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate
PubChem CID55781665
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Namemethyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIInChI=1S/C29H34N2O4/c1-19-3-7-23(8-4-19)28-13-21-11-22(14-28)16-29(15-21,18-28)27(34)31-24-9-5-20(6-10-24)12-25(32)30-17-26(33)35-2/h3-10,21-22H,11-18H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyAFSSMINVZYVZJS-UHFFFAOYSA-N
XLogP4.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4020937
N-[2-(ethylamino)-2-oxoethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 55368467
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
CID 98185677
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781631
(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide
CID 27787859
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5R,7R)-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98234045
N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 3875326
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate (CID 55781665) is methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1.
What is the InChIKey of methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate?
The InChIKey is AFSSMINVZYVZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-19-3-7-23(8-4-19)28-13-21-11-22(14-28)16-29(15-21,18-28)27(34)31-24-9-5-20(6-10-24)12-25(32)30-17-26(33)35-2/h3-10,21-22H,11-18H2,1-2H3,(H,30,32)(H,31,34).
What are the key properties of methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate has a molecular weight of 474.60 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 55781665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).