methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate

C25H33N3O5 — CID 55781631

IUPACmethyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H33N3O5/c1-33-23(31)15-27-22(30)11-16-2-4-20(5-3-16)28-21(29)6-7-26-24(32)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-5,17-19H,6-15H2,1H3,(H,26,32)(H,27,30)(H,28,29)
InChIKeyCNEPPAIIGZGVEV-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.18
Rot. Bonds9

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

methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate (PubChem CID 55781631) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
PubChem CID55781631
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Namemethyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H33N3O5/c1-33-23(31)15-27-22(30)11-16-2-4-20(5-3-16)28-21(29)6-7-26-24(32)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-5,17-19H,6-15H2,1H3,(H,26,32)(H,27,30)(H,28,29)
InChIKeyCNEPPAIIGZGVEV-UHFFFAOYSA-N
XLogP2.18
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[3-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 31835828
S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate
CID 56529953
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267
methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781656
methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781665
methyl 2-[[2-[4-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
CID 119711546
N-[3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 8620904
N-[3-(2-ethylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 8570754
N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide
CID 36825652
methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate
CID 56513173
tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920619
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate (CID 55781631) is methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate?
The InChIKey is CNEPPAIIGZGVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-33-23(31)15-27-22(30)11-16-2-4-20(5-3-16)28-21(29)6-7-26-24(32)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-5,17-19H,6-15H2,1H3,(H,26,32)(H,27,30)(H,28,29).
What are the key properties of methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate has a molecular weight of 455.56 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 55781631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).