N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide

C30H40ClN3O6S — CID 71817173

IUPACN-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)CC3CCCCC3)cccc2C1=O
InChIInChI=1S/C30H40ClN3O6S/c1-20-17-34(21(2)19-35)30(37)25-10-7-11-26(32-28(36)16-22-8-5-4-6-9-22)29(25)40-27(20)18-33(3)41(38,39)24-14-12-23(31)13-15-24/h7,10-15,20-22,27,35H,4-6,8-9,16-19H2,1-3H3,(H,32,36)/t20-,21+,27-/m0/s1
InChIKeyPWHZBPSFDIGPMG-ISCCLHIJSA-N
MW606.19 g/mol
LogP4.79
Rot. Bonds9

About N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide

N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide (PubChem CID 71817173) has the molecular formula C30H40ClN3O6S and a molecular weight of 606.19 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide
PubChem CID71817173
Molecular FormulaC30H40ClN3O6S
Molecular Weight606.19 g/mol
Exact Mass605.23
IUPAC NameN-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)CC3CCCCC3)cccc2C1=O
InChIInChI=1S/C30H40ClN3O6S/c1-20-17-34(21(2)19-35)30(37)25-10-7-11-26(32-28(36)16-22-8-5-4-6-9-22)29(25)40-27(20)18-33(3)41(38,39)24-14-12-23(31)13-15-24/h7,10-15,20-22,27,35H,4-6,8-9,16-19H2,1-3H3,(H,32,36)/t20-,21+,27-/m0/s1
InChIKeyPWHZBPSFDIGPMG-ISCCLHIJSA-N
XLogP4.79
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.19
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide with MolForge

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Related Compounds

N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44500005
1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
CID 57335264
1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
CID 71759659
1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
CID 57334500
1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44500112
1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 75250387
N-(2-aminophenyl)-N'-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
CID 44506816
1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea
CID 57334205
N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
CID 44506281
1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
CID 57334353
N-[[(2R,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44500684
4-chloro-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylbenzenesulfonamide
CID 56835241

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide?
The IUPAC name of N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide (CID 71817173) is N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide?
The canonical SMILES for N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)CC3CCCCC3)cccc2C1=O.
What is the InChIKey of N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide?
The InChIKey is PWHZBPSFDIGPMG-ISCCLHIJSA-N. The full InChI is InChI=1S/C30H40ClN3O6S/c1-20-17-34(21(2)19-35)30(37)25-10-7-11-26(32-28(36)16-22-8-5-4-6-9-22)29(25)40-27(20)18-33(3)41(38,39)24-14-12-23(31)13-15-24/h7,10-15,20-22,27,35H,4-6,8-9,16-19H2,1-3H3,(H,32,36)/t20-,21+,27-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide?
N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide has a molecular weight of 606.19 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide is sourced from PubChem (CID 71817173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).