tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

C28H40N2O7S — CID 22997086

IUPACtert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)(NC(=O)OC(C)(C)C)C(O)COC2CCCCC2)cc1
InChIInChI=1S/C28H40N2O7S/c1-27(2,3)37-26(32)29-28(19-21-11-7-5-8-12-21,25(31)20-36-23-13-9-6-10-14-23)30-38(33,34)24-17-15-22(35-4)16-18-24/h5,7-8,11-12,15-18,23,25,30-31H,6,9-10,13-14,19-20H2,1-4H3,(H,29,32)
InChIKeyXJHURKFUCHHZID-UHFFFAOYSA-N
MW548.70 g/mol
LogP4.15
Rot. Bonds11

About tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 22997086) has the molecular formula C28H40N2O7S and a molecular weight of 548.70 g/mol. Its IUPAC name is tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID22997086
Molecular FormulaC28H40N2O7S
Molecular Weight548.70 g/mol
Exact Mass548.26
IUPAC Nametert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)(NC(=O)OC(C)(C)C)C(O)COC2CCCCC2)cc1
InChIInChI=1S/C28H40N2O7S/c1-27(2,3)37-26(32)29-28(19-21-11-7-5-8-12-21,25(31)20-36-23-13-9-6-10-14-23)30-38(33,34)24-17-15-22(35-4)16-18-24/h5,7-8,11-12,15-18,23,25,30-31H,6,9-10,13-14,19-20H2,1-4H3,(H,29,32)
InChIKeyXJHURKFUCHHZID-UHFFFAOYSA-N
XLogP4.15
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-cyclopentyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 22997210
tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
CID 22996511
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69224845
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate
CID 91280842
ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate
CID 91125950
benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate
CID 70094571
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 156698270
tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate
CID 69137259
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
CID 90715606
[(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate
CID 87741017
N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
CID 68946003

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 22997086) is tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)NC(Cc2ccccc2)(NC(=O)OC(C)(C)C)C(O)COC2CCCCC2)cc1.
What is the InChIKey of tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is XJHURKFUCHHZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O7S/c1-27(2,3)37-26(32)29-28(19-21-11-7-5-8-12-21,25(31)20-36-23-13-9-6-10-14-23)30-38(33,34)24-17-15-22(35-4)16-18-24/h5,7-8,11-12,15-18,23,25,30-31H,6,9-10,13-14,19-20H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 548.70 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22997086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).