ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate

C21H31N3O4 — CID 97029039

IUPACethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N(C)CC(=O)N[C@H](C(=O)NC)c2ccccc2)CCCCC1
InChIInChI=1S/C21H31N3O4/c1-4-28-20(27)21(13-9-6-10-14-21)24(3)15-17(25)23-18(19(26)22-2)16-11-7-5-8-12-16/h5,7-8,11-12,18H,4,6,9-10,13-15H2,1-3H3,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyKGYMTTWKSYJABJ-SFHVURJKSA-N
MW389.50 g/mol
LogP1.79
Rot. Bonds8

About ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate

ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate (PubChem CID 97029039) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate
PubChem CID97029039
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N(C)CC(=O)N[C@H](C(=O)NC)c2ccccc2)CCCCC1
InChIInChI=1S/C21H31N3O4/c1-4-28-20(27)21(13-9-6-10-14-21)24(3)15-17(25)23-18(19(26)22-2)16-11-7-5-8-12-16/h5,7-8,11-12,18H,4,6,9-10,13-15H2,1-3H3,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyKGYMTTWKSYJABJ-SFHVURJKSA-N
XLogP1.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-methyl-2-[[2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]acetyl]amino]-2-phenylacetamide
CID 87016564
ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate
CID 97029042
(2R)-2-[[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]acetyl]amino]-N-methyl-2-phenylacetamide
CID 94413285
2-[[2-[1-(4-methoxyphenyl)ethyl-methylamino]acetyl]amino]-N-methyl-2-phenylacetamide
CID 87015978
ethyl 1-[(2,2-diphenylacetyl)amino]cyclohexane-1-carboxylate
CID 60556789
(2R)-N-methyl-2-[[2-(4-methylphenyl)acetyl]amino]-2-phenylacetamide
CID 71906698
1-(4-ethoxyphenyl)-N-[2-(methylamino)-2-oxo-1-phenylethyl]cyclopropane-1-carboxamide
CID 178099713
N-methyl-2-[[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]amino]-2-phenylacetamide
CID 87014725
N-methyl-2-phenyl-2-(propan-2-ylcarbamoylamino)acetamide
CID 47075853
N-[2-(methylamino)-2-oxo-1-phenylethyl]-3-morpholin-4-ylpropanamide
CID 91764597
N-[2-(methylamino)-2-oxo-1-phenylethyl]-3-(5-methyltetrazol-1-yl)propanamide
CID 91795241
(2S)-2-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]-N-methyl-2-phenylacetamide
CID 97245219

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate (CID 97029039) is ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1(N(C)CC(=O)N[C@H](C(=O)NC)c2ccccc2)CCCCC1.
What is the InChIKey of ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate?
The InChIKey is KGYMTTWKSYJABJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-28-20(27)21(13-9-6-10-14-21)24(3)15-17(25)23-18(19(26)22-2)16-11-7-5-8-12-16/h5,7-8,11-12,18H,4,6,9-10,13-15H2,1-3H3,(H,22,26)(H,23,25)/t18-/m0/s1.
What are the key properties of ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate?
ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[methyl-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 97029039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).