tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate

C50H78BrNO5 — CID 159716353

IUPACtert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate
SMILESC=C[C@H](Cc1ccccc1)[C@@H](CCCC)C(C)C.CCCC[C@@H](C(C)C)[C@H](CC/C=C(\NC(=O)OC(C)(C)C)C(C)=O)Cc1ccccc1.COC(=O)/C(C)=C/Br
InChIInChI=1S/C27H43NO3.C18H28.C5H7BrO2/c1-8-9-17-24(20(2)3)23(19-22-14-11-10-12-15-22)16-13-18-25(21(4)29)28-26(30)31-27(5,6)7;1-5-7-13-18(15(3)4)17(6-2)14-16-11-9-8-10-12-16;1-4(3-6)5(7)8-2/h10-12,14-15,18,20,23-24H,8-9,13,16-17,19H2,1-7H3,(H,28,30);6,8-12,15,17-18H,2,5,7,13-14H2,1,3-4H3;3H,1-2H3/b25-18-;;4-3+/t23-,24+;17-,18+;/m11./s1
InChIKeyMZMFDKAMGRNKGM-AHLKJXOASA-N
MW853.08 g/mol
LogP14.04
Rot. Bonds21

About tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate

tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate (PubChem CID 159716353) has the molecular formula C50H78BrNO5 and a molecular weight of 853.08 g/mol. Its IUPAC name is tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate
PubChem CID159716353
Molecular FormulaC50H78BrNO5
Molecular Weight853.08 g/mol
Exact Mass851.51
IUPAC Nametert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate
SMILESC=C[C@H](Cc1ccccc1)[C@@H](CCCC)C(C)C.CCCC[C@@H](C(C)C)[C@H](CC/C=C(\NC(=O)OC(C)(C)C)C(C)=O)Cc1ccccc1.COC(=O)/C(C)=C/Br
InChIInChI=1S/C27H43NO3.C18H28.C5H7BrO2/c1-8-9-17-24(20(2)3)23(19-22-14-11-10-12-15-22)16-13-18-25(21(4)29)28-26(30)31-27(5,6)7;1-5-7-13-18(15(3)4)17(6-2)14-16-11-9-8-10-12-16;1-4(3-6)5(7)8-2/h10-12,14-15,18,20,23-24H,8-9,13,16-17,19H2,1-7H3,(H,28,30);6,8-12,15,17-18H,2,5,7,13-14H2,1,3-4H3;3H,1-2H3/b25-18-;;4-3+/t23-,24+;17-,18+;/m11./s1
InChIKeyMZMFDKAMGRNKGM-AHLKJXOASA-N
XLogP14.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 514.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate with MolForge

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Related Compounds

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CID 159081457
tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate
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methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 14370745
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoic acid
CID 66744702
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
methyl (2R,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-4-enoate
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methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
CID 16680416
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 54313054
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate
CID 123841009
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate?
The IUPAC name of tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate (CID 159716353) is tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate.
What is the SMILES notation for tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate?
The canonical SMILES for tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate is C=C[C@H](Cc1ccccc1)[C@@H](CCCC)C(C)C.CCCC[C@@H](C(C)C)[C@H](CC/C=C(\NC(=O)OC(C)(C)C)C(C)=O)Cc1ccccc1.COC(=O)/C(C)=C/Br.
What is the InChIKey of tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate?
The InChIKey is MZMFDKAMGRNKGM-AHLKJXOASA-N. The full InChI is InChI=1S/C27H43NO3.C18H28.C5H7BrO2/c1-8-9-17-24(20(2)3)23(19-22-14-11-10-12-15-22)16-13-18-25(21(4)29)28-26(30)31-27(5,6)7;1-5-7-13-18(15(3)4)17(6-2)14-16-11-9-8-10-12-16;1-4(3-6)5(7)8-2/h10-12,14-15,18,20,23-24H,8-9,13,16-17,19H2,1-7H3,(H,28,30);6,8-12,15,17-18H,2,5,7,13-14H2,1,3-4H3;3H,1-2H3/b25-18-;;4-3+/t23-,24+;17-,18+;/m11./s1.
What are the key properties of tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate?
tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate has a molecular weight of 853.08 g/mol, XLogP of 14.04, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate is sourced from PubChem (CID 159716353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).