benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate

C28H31NO5S — CID 54244085

IUPACbenzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate
SMILESCCC1(CC)CS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2[C@@H](c2ccccc2)C1O
InChIInChI=1S/C28H31NO5S/c1-3-28(4-2)19-35(32,33)24-16-15-22(29-27(31)34-18-20-11-7-5-8-12-20)17-23(24)25(26(28)30)21-13-9-6-10-14-21/h5-17,25-26,30H,3-4,18-19H2,1-2H3,(H,29,31)/t25-,26?/m1/s1
InChIKeyQSAAUVPXUAOXJF-DCWQJPKNSA-N
MW493.63 g/mol
LogP5.52
Rot. Bonds6

About benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate

benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate (PubChem CID 54244085) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate
PubChem CID54244085
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Namebenzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate
SMILESCCC1(CC)CS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2[C@@H](c2ccccc2)C1O
InChIInChI=1S/C28H31NO5S/c1-3-28(4-2)19-35(32,33)24-16-15-22(29-27(31)34-18-20-11-7-5-8-12-20)17-23(24)25(26(28)30)21-13-9-6-10-14-21/h5-17,25-26,30H,3-4,18-19H2,1-2H3,(H,29,31)/t25-,26?/m1/s1
InChIKeyQSAAUVPXUAOXJF-DCWQJPKNSA-N
XLogP5.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54049674
1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3S,5R,6S)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl]urea
CID 24985391
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
(3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59036643
(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(methylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 171424400
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
[(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 167051966
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
(3R,4S,5S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59953691
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
(4R,5R)-3,3-dibutyl-5-(3-hydroxyphenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59078621

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate?
The IUPAC name of benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate (CID 54244085) is benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate.
What is the SMILES notation for benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate?
The canonical SMILES for benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate is CCC1(CC)CS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2[C@@H](c2ccccc2)C1O.
What is the InChIKey of benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate?
The InChIKey is QSAAUVPXUAOXJF-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-3-28(4-2)19-35(32,33)24-16-15-22(29-27(31)34-18-20-11-7-5-8-12-20)17-23(24)25(26(28)30)21-13-9-6-10-14-21/h5-17,25-26,30H,3-4,18-19H2,1-2H3,(H,29,31)/t25-,26?/m1/s1.
What are the key properties of benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate?
benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate has a molecular weight of 493.63 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate is sourced from PubChem (CID 54244085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).