[5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin

C37H48BrNO4Sn — CID 141454853

IUPAC[5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1cc(Br)ccc1CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H21BrNO4.C13H27.Sn/c25-21-13-11-18(12-14-21)15-22(23(27)29-16-19-7-3-1-4-8-19)26-24(28)30-17-20-9-5-2-6-10-20;1-4-7-10-13(11-8-5-2)12-9-6-3;/h1-11,13-14,22H,15-17H2,(H,26,28);4-12H2,1-3H3;
InChIKeyMWESCIUZPCIOGN-UHFFFAOYSA-N
MW769.41 g/mol
LogP9.09
Rot. Bonds19

About [5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin

[5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin (PubChem CID 141454853) has the molecular formula C37H48BrNO4Sn and a molecular weight of 769.41 g/mol. Its IUPAC name is [5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin.

Molecular Properties

Compound Name[5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin
PubChem CID141454853
Molecular FormulaC37H48BrNO4Sn
Molecular Weight769.41 g/mol
Exact Mass769.18
IUPAC Name[5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1cc(Br)ccc1CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H21BrNO4.C13H27.Sn/c25-21-13-11-18(12-14-21)15-22(23(27)29-16-19-7-3-1-4-8-19)26-24(28)30-17-20-9-5-2-6-10-20;1-4-7-10-13(11-8-5-2)12-9-6-3;/h1-11,13-14,22H,15-17H2,(H,26,28);4-12H2,1-3H3;
InChIKeyMWESCIUZPCIOGN-UHFFFAOYSA-N
XLogP9.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.41
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 140749273
benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 122638917
3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104862331
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin?
The IUPAC name of [5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin (CID 141454853) is [5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin.
What is the SMILES notation for [5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin?
The canonical SMILES for [5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin is CCCCC(CCCC)(CCCC)[Sn]c1cc(Br)ccc1CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin?
The InChIKey is MWESCIUZPCIOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrNO4.C13H27.Sn/c25-21-13-11-18(12-14-21)15-22(23(27)29-16-19-7-3-1-4-8-19)26-24(28)30-17-20-9-5-2-6-10-20;1-4-7-10-13(11-8-5-2)12-9-6-3;/h1-11,13-14,22H,15-17H2,(H,26,28);4-12H2,1-3H3;.
What are the key properties of [5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin?
[5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin has a molecular weight of 769.41 g/mol, XLogP of 9.09, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin is sourced from PubChem (CID 141454853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).