[(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate

C22H26Br2N2O5 — CID 102273593

IUPAC[(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate
SMILESCO[C@H](COC(=O)Nc1ccc(Br)cc1)C[C@H](C)CCOC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H26Br2N2O5/c1-15(11-12-30-21(27)25-18-7-3-16(23)4-8-18)13-20(29-2)14-31-22(28)26-19-9-5-17(24)6-10-19/h3-10,15,20H,11-14H2,1-2H3,(H,25,27)(H,26,28)/t15-,20+/m1/s1
InChIKeyQZASZSGBKMUWMB-QRWLVFNGSA-N
MW558.27 g/mol
LogP6.44
Rot. Bonds10

About [(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate

[(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate (PubChem CID 102273593) has the molecular formula C22H26Br2N2O5 and a molecular weight of 558.27 g/mol. Its IUPAC name is [(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate
PubChem CID102273593
Molecular FormulaC22H26Br2N2O5
Molecular Weight558.27 g/mol
Exact Mass556.02
IUPAC Name[(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate
SMILESCO[C@H](COC(=O)Nc1ccc(Br)cc1)C[C@H](C)CCOC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H26Br2N2O5/c1-15(11-12-30-21(27)25-18-7-3-16(23)4-8-18)13-20(29-2)14-31-22(28)26-19-9-5-17(24)6-10-19/h3-10,15,20H,11-14H2,1-2H3,(H,25,27)(H,26,28)/t15-,20+/m1/s1
InChIKeyQZASZSGBKMUWMB-QRWLVFNGSA-N
XLogP6.44
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.27
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(4-hydroxyphenyl)carbamoyloxy]-3-methylpentyl] N-(4-hydroxyphenyl)carbamate
CID 70350686
3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride
CID 24836337
3-methylbutyl N-phenylcarbamate
CID 69480810
2-methylpropyl N-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]carbamate
CID 18877627
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
CID 20688817
[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
[2,3-dihydroxy-4-[(4-methoxyphenyl)carbamoyloxy]butyl] N-(4-methoxyphenyl)carbamate
CID 122366886
ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
CID 116502034
methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate
CID 14695646
2,3-dimethylpentyl N-(4-methoxyphenyl)carbamate
CID 155404047
2-(1-adamantyl)ethyl N-(4-bromophenyl)carbamate
CID 58149769

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate (CID 102273593) is [(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate is CO[C@H](COC(=O)Nc1ccc(Br)cc1)C[C@H](C)CCOC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate?
The InChIKey is QZASZSGBKMUWMB-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H26Br2N2O5/c1-15(11-12-30-21(27)25-18-7-3-16(23)4-8-18)13-20(29-2)14-31-22(28)26-19-9-5-17(24)6-10-19/h3-10,15,20H,11-14H2,1-2H3,(H,25,27)(H,26,28)/t15-,20+/m1/s1.
What are the key properties of [(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate?
[(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate has a molecular weight of 558.27 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-6-[(4-bromophenyl)carbamoyloxy]-5-methoxy-3-methylhexyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 102273593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).