benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate

C26H34N2O4S — CID 87666743

IUPACbenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CS)(NC(=O)OCc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C26H34N2O4S/c1-25(2,3)32-23(29)27-21-14-15-26(18-33,22(16-21)20-12-8-5-9-13-20)28-24(30)31-17-19-10-6-4-7-11-19/h4-13,21-22,33H,14-18H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyKEBFIFLZSZSRQC-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.44
Rot. Bonds6

About benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate (PubChem CID 87666743) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate
PubChem CID87666743
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Namebenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CS)(NC(=O)OCc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C26H34N2O4S/c1-25(2,3)32-23(29)27-21-14-15-26(18-33,22(16-21)20-12-8-5-9-13-20)28-24(30)31-17-19-10-6-4-7-11-19/h4-13,21-22,33H,14-18H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyKEBFIFLZSZSRQC-UHFFFAOYSA-N
XLogP5.44
TPSA76.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate (CID 87666743) is benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CS)(NC(=O)OCc2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate?
The InChIKey is KEBFIFLZSZSRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-25(2,3)32-23(29)27-21-14-15-26(18-33,22(16-21)20-12-8-5-9-13-20)28-24(30)31-17-19-10-6-4-7-11-19/h4-13,21-22,33H,14-18H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate?
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate has a molecular weight of 470.64 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate is sourced from PubChem (CID 87666743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).