5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate

C62H87BrN10O8 — CID 158620278

IUPAC5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC=CCCCBr.C=CCCCN[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3cnc(C=C)cc3c2)N1)C(C)C.C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)N3)ccc2cn1
InChIInChI=1S/C31H43N5O4.C26H35N5O4.C5H9Br/c1-7-9-10-15-32-28(20(3)4)29(37)34-21(5)30(38)36-16-11-12-27(35-36)31(39)40-22(6)23-13-14-24-19-33-26(8-2)18-25(24)17-23;1-6-21-13-20-12-18(9-10-19(20)14-28-21)17(5)35-26(34)22-8-7-11-31(30-22)25(33)16(4)29-24(32)23(27)15(2)3;1-2-3-4-5-6/h7-8,13-14,17-22,27-28,32,35H,1-2,9-12,15-16H2,3-6H3,(H,34,37);6,9-10,12-17,22-23,30H,1,7-8,11,27H2,2-5H3,(H,29,32);2H,1,3-5H2/t21-,22+,27-,28-;16-,17+,22-,23-;/m00./s1
InChIKeyHXXGOTKJZUUKGG-KAQUILFDSA-N
MW1180.34 g/mol
LogP8.88
Rot. Bonds24

About 5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate

5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 158620278) has the molecular formula C62H87BrN10O8 and a molecular weight of 1180.34 g/mol. Its IUPAC name is 5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID158620278
Molecular FormulaC62H87BrN10O8
Molecular Weight1180.34 g/mol
Exact Mass1178.59
IUPAC Name5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC=CCCCBr.C=CCCCN[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3cnc(C=C)cc3c2)N1)C(C)C.C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)N3)ccc2cn1
InChIInChI=1S/C31H43N5O4.C26H35N5O4.C5H9Br/c1-7-9-10-15-32-28(20(3)4)29(37)34-21(5)30(38)36-16-11-12-27(35-36)31(39)40-22(6)23-13-14-24-19-33-26(8-2)18-25(24)17-23;1-6-21-13-20-12-18(9-10-19(20)14-28-21)17(5)35-26(34)22-8-7-11-31(30-22)25(33)16(4)29-24(32)23(27)15(2)3;1-2-3-4-5-6/h7-8,13-14,17-22,27-28,32,35H,1-2,9-12,15-16H2,3-6H3,(H,34,37);6,9-10,12-17,22-23,30H,1,7-8,11,27H2,2-5H3,(H,29,32);2H,1,3-5H2/t21-,22+,27-,28-;16-,17+,22-,23-;/m00./s1
InChIKeyHXXGOTKJZUUKGG-KAQUILFDSA-N
XLogP8.88
TPSA239.31 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001180.34
LogP ≤ 58.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 146244879
[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate
CID 159098592
[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate
CID 160503577
[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate
CID 147297011
[1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate
CID 123289830
2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659
[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126629937
N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide
CID 123480288
[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 126629055
2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123409988
1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123457952
2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123937634

Frequently Asked Questions

What is the IUPAC name of 5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of 5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 158620278) is 5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for 5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate is C=CCCCBr.C=CCCCN[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3cnc(C=C)cc3c2)N1)C(C)C.C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)N3)ccc2cn1.
What is the InChIKey of 5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is HXXGOTKJZUUKGG-KAQUILFDSA-N. The full InChI is InChI=1S/C31H43N5O4.C26H35N5O4.C5H9Br/c1-7-9-10-15-32-28(20(3)4)29(37)34-21(5)30(38)36-16-11-12-27(35-36)31(39)40-22(6)23-13-14-24-19-33-26(8-2)18-25(24)17-23;1-6-21-13-20-12-18(9-10-19(20)14-28-21)17(5)35-26(34)22-8-7-11-31(30-22)25(33)16(4)29-24(32)23(27)15(2)3;1-2-3-4-5-6/h7-8,13-14,17-22,27-28,32,35H,1-2,9-12,15-16H2,3-6H3,(H,34,37);6,9-10,12-17,22-23,30H,1,7-8,11,27H2,2-5H3,(H,29,32);2H,1,3-5H2/t21-,22+,27-,28-;16-,17+,22-,23-;/m00./s1.
What are the key properties of 5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate?
5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1180.34 g/mol, XLogP of 8.88, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopent-1-ene;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-(pent-4-enylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 158620278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).