N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

C20H33N3O5S — CID 4838516

IUPACN-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCC(C)CC(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC1CCCCC1
InChIInChI=1S/C20H33N3O5S/c1-12(2)10-14(18(25)21-13-8-6-5-7-9-13)22-19(26)17-20(3,4)29(27,28)16-11-15(24)23(16)17/h12-14,16-17H,5-11H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyIIAJQTACWPZSCJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP1.10
Rot. Bonds6

About N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 4838516) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
PubChem CID4838516
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC NameN-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCC(C)CC(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC1CCCCC1
InChIInChI=1S/C20H33N3O5S/c1-12(2)10-14(18(25)21-13-8-6-5-7-9-13)22-19(26)17-20(3,4)29(27,28)16-11-15(24)23(16)17/h12-14,16-17H,5-11H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyIIAJQTACWPZSCJ-UHFFFAOYSA-N
XLogP1.10
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide with MolForge

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Related Compounds

N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4839279
N-[1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4837715
2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 4965068
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4966525
(2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 100886346
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 4838260
3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4965531
N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4868600
(2S)-N-cyclohexyl-4-methyl-2-(methylamino)pentanamide
CID 163408456
N-[(2S)-4-methyl-1-[(4-methylcyclohexyl)amino]-1-oxopentan-2-yl]cyclohexanecarboxamide
CID 40516545
(2S)-N-cyclohexyl-4-methyl-2-(methylamino)pentanamide;hydrochloride
CID 163408455
(3S)-N-[(2R)-1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44668197

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The IUPAC name of N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (CID 4838516) is N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The canonical SMILES for N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is CC(C)CC(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC1CCCCC1.
What is the InChIKey of N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The InChIKey is IIAJQTACWPZSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-12(2)10-14(18(25)21-13-8-6-5-7-9-13)22-19(26)17-20(3,4)29(27,28)16-11-15(24)23(16)17/h12-14,16-17H,5-11H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 4838516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).