[(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid

C26H35BrN2O3S — CID 68551214

IUPAC[(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid
SMILESC=CCC(CCCN(C(=O)O)[C@@H](C)c1ccc(Br)cc1)(NS(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H35BrN2O3S/c1-6-17-26(22-11-8-7-9-12-22,28-33(32)25(3,4)5)18-10-19-29(24(30)31)20(2)21-13-15-23(27)16-14-21/h6-9,11-16,20,28H,1,10,17-19H2,2-5H3,(H,30,31)/t20-,26?,33?/m0/s1
InChIKeyDEGZPDVNSMVHJB-OUVKIEMKSA-N
MW535.55 g/mol
LogP6.79
Rot. Bonds11

About [(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid

[(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid (PubChem CID 68551214) has the molecular formula C26H35BrN2O3S and a molecular weight of 535.55 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid
PubChem CID68551214
Molecular FormulaC26H35BrN2O3S
Molecular Weight535.55 g/mol
Exact Mass534.16
IUPAC Name[(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid
SMILESC=CCC(CCCN(C(=O)O)[C@@H](C)c1ccc(Br)cc1)(NS(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H35BrN2O3S/c1-6-17-26(22-11-8-7-9-12-22,28-33(32)25(3,4)5)18-10-19-29(24(30)31)20(2)21-13-15-23(27)16-14-21/h6-9,11-16,20,28H,1,10,17-19H2,2-5H3,(H,30,31)/t20-,26?,33?/m0/s1
InChIKeyDEGZPDVNSMVHJB-OUVKIEMKSA-N
XLogP6.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid?
The IUPAC name of [(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid (CID 68551214) is [(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid?
The canonical SMILES for [(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid is C=CCC(CCCN(C(=O)O)[C@@H](C)c1ccc(Br)cc1)(NS(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid?
The InChIKey is DEGZPDVNSMVHJB-OUVKIEMKSA-N. The full InChI is InChI=1S/C26H35BrN2O3S/c1-6-17-26(22-11-8-7-9-12-22,28-33(32)25(3,4)5)18-10-19-29(24(30)31)20(2)21-13-15-23(27)16-14-21/h6-9,11-16,20,28H,1,10,17-19H2,2-5H3,(H,30,31)/t20-,26?,33?/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid?
[(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid has a molecular weight of 535.55 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid is sourced from PubChem (CID 68551214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).