[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium

C30H43BrN2O3S — CID 173110132

IUPAC[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium
SMILESC=C(C)C[C@@](CCN(C(=O)OC(C)(C)C)C(C)c1ccc(Br)cc1)(N[S+]([O-])C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H43BrN2O3S/c1-22(2)21-30(25-13-11-10-12-14-25,32-37(35)29(7,8)9)19-20-33(27(34)36-28(4,5)6)23(3)24-15-17-26(31)18-16-24/h10-18,23,32H,1,19-21H2,2-9H3/t23?,30-,37?/m1/s1
InChIKeyKPYAUOLMORSSBX-CNLCMVJTSA-N
MW591.66 g/mol
LogP8.05
Rot. Bonds10

About [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium

[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 173110132) has the molecular formula C30H43BrN2O3S and a molecular weight of 591.66 g/mol. Its IUPAC name is [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium
PubChem CID173110132
Molecular FormulaC30H43BrN2O3S
Molecular Weight591.66 g/mol
Exact Mass590.22
IUPAC Name[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium
SMILESC=C(C)C[C@@](CCN(C(=O)OC(C)(C)C)C(C)c1ccc(Br)cc1)(N[S+]([O-])C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H43BrN2O3S/c1-22(2)21-30(25-13-11-10-12-14-25,32-37(35)29(7,8)9)19-20-33(27(34)36-28(4,5)6)23(3)24-15-17-26(31)18-16-24/h10-18,23,32H,1,19-21H2,2-9H3/t23?,30-,37?/m1/s1
InChIKeyKPYAUOLMORSSBX-CNLCMVJTSA-N
XLogP8.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate
CID 58237928
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
[(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid
CID 118929007
ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate
CID 77279110
[(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid
CID 68551214
[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid
CID 89131350
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
CID 170167324
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
CID 136864069
methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate
CID 66870054
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-butylcarbamate;tert-butyl N-butyl-N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 159840205
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988

Frequently Asked Questions

What is the IUPAC name of [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium (CID 173110132) is [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium is C=C(C)C[C@@](CCN(C(=O)OC(C)(C)C)C(C)c1ccc(Br)cc1)(N[S+]([O-])C(C)(C)C)c1ccccc1.
What is the InChIKey of [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is KPYAUOLMORSSBX-CNLCMVJTSA-N. The full InChI is InChI=1S/C30H43BrN2O3S/c1-22(2)21-30(25-13-11-10-12-14-25,32-37(35)29(7,8)9)19-20-33(27(34)36-28(4,5)6)23(3)24-15-17-26(31)18-16-24/h10-18,23,32H,1,19-21H2,2-9H3/t23?,30-,37?/m1/s1.
What are the key properties of [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium?
[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 591.66 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 173110132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).