tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate

C25H39ClN2O4 — CID 174518560

IUPACtert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
SMILESCNC(=O)C(Cc1ccccc1Cl)CC(O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39ClN2O4/c1-25(2,3)32-24(31)28-21(14-17-10-6-5-7-11-17)22(29)16-19(23(30)27-4)15-18-12-8-9-13-20(18)26/h8-9,12-13,17,19,21-22,29H,5-7,10-11,14-16H2,1-4H3,(H,27,30)(H,28,31)/t19?,21-,22?/m0/s1
InChIKeySYVIUIDSNGXLKP-IRQNMHNUSA-N
MW467.05 g/mol
LogP4.86
Rot. Bonds9

About tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate (PubChem CID 174518560) has the molecular formula C25H39ClN2O4 and a molecular weight of 467.05 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
PubChem CID174518560
Molecular FormulaC25H39ClN2O4
Molecular Weight467.05 g/mol
Exact Mass466.26
IUPAC Nametert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
SMILESCNC(=O)C(Cc1ccccc1Cl)CC(O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39ClN2O4/c1-25(2,3)32-24(31)28-21(14-17-10-6-5-7-11-17)22(29)16-19(23(30)27-4)15-18-12-8-9-13-20(18)26/h8-9,12-13,17,19,21-22,29H,5-7,10-11,14-16H2,1-4H3,(H,27,30)(H,28,31)/t19?,21-,22?/m0/s1
InChIKeySYVIUIDSNGXLKP-IRQNMHNUSA-N
XLogP4.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.05
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 174531740
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708309
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate
CID 70059609
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
CID 70370900

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate (CID 174518560) is tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate is CNC(=O)C(Cc1ccccc1Cl)CC(O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate?
The InChIKey is SYVIUIDSNGXLKP-IRQNMHNUSA-N. The full InChI is InChI=1S/C25H39ClN2O4/c1-25(2,3)32-24(31)28-21(14-17-10-6-5-7-11-17)22(29)16-19(23(30)27-4)15-18-12-8-9-13-20(18)26/h8-9,12-13,17,19,21-22,29H,5-7,10-11,14-16H2,1-4H3,(H,27,30)(H,28,31)/t19?,21-,22?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate has a molecular weight of 467.05 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate is sourced from PubChem (CID 174518560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).