N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide

C22H35N3O5 — CID 59204193

IUPACN-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CC2CC1C(=O)O2)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C22H35N3O5/c1-22(2,3)17(25-18(26)14-10-13-11-15(14)21(29)30-13)20(28)24-16(19(27)23-4)12-8-6-5-7-9-12/h12-17H,5-11H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/t13?,14?,15?,16-,17+/m0/s1
InChIKeyQPYBQUXPABBUCW-LSSJBHJESA-N
MW421.54 g/mol
LogP1.28
Rot. Bonds6

About N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide

N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide (PubChem CID 59204193) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide
PubChem CID59204193
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC NameN-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CC2CC1C(=O)O2)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C22H35N3O5/c1-22(2,3)17(25-18(26)14-10-13-11-15(14)21(29)30-13)20(28)24-16(19(27)23-4)12-8-6-5-7-9-12/h12-17H,5-11H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/t13?,14?,15?,16-,17+/m0/s1
InChIKeyQPYBQUXPABBUCW-LSSJBHJESA-N
XLogP1.28
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,2S)-2-cyclohexyl-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropane-1-carboxamide
CID 145466562
methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
CID 163554708
(2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid
CID 15959341
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
2-[(2-cycloheptylacetyl)amino]-N,3,3-trimethylbutanamide
CID 145466463
2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62405639
(2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide
CID 87412856
2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 143994926
[(3S,5S)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 25233154
(2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-2-(methylamino)acetamide
CID 59428198
tert-butyl N-[1-cyclobutyl-2-(2-methylhydrazinyl)-2-oxoethyl]carbamate
CID 116849479
N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-methylphenyl)furan-2-carboxamide
CID 74960677

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide (CID 59204193) is N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CC2CC1C(=O)O2)C(C)(C)C)C1CCCCC1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide?
The InChIKey is QPYBQUXPABBUCW-LSSJBHJESA-N. The full InChI is InChI=1S/C22H35N3O5/c1-22(2,3)17(25-18(26)14-10-13-11-15(14)21(29)30-13)20(28)24-16(19(27)23-4)12-8-6-5-7-9-12/h12-17H,5-11H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/t13?,14?,15?,16-,17+/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide?
N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide is sourced from PubChem (CID 59204193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).