benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate

C45H51N5O8 — CID 87587341

IUPACbenzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate
SMILESCC(C)(C)OC(=O)N(OC(C)(C)C)c1nccc2cc(NC(C(=O)NCc3cccc([N+](=O)[O-])c3)c3ccc(CCCCC(=O)OCc4ccccc4)cc3)ccc12
InChIInChI=1S/C45H51N5O8/c1-44(2,3)57-43(53)49(58-45(4,5)6)41-38-24-23-36(28-35(38)25-26-46-41)48-40(42(52)47-29-33-16-12-17-37(27-33)50(54)55)34-21-19-31(20-22-34)13-10-11-18-39(51)56-30-32-14-8-7-9-15-32/h7-9,12,14-17,19-28,40,48H,10-11,13,18,29-30H2,1-6H3,(H,47,52)
InChIKeyQZEOJSFVYRPZSC-UHFFFAOYSA-N
MW789.93 g/mol
LogP9.54
Rot. Bonds16

About benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate

benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate (PubChem CID 87587341) has the molecular formula C45H51N5O8 and a molecular weight of 789.93 g/mol. Its IUPAC name is benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate
PubChem CID87587341
Molecular FormulaC45H51N5O8
Molecular Weight789.93 g/mol
Exact Mass789.37
IUPAC Namebenzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate
SMILESCC(C)(C)OC(=O)N(OC(C)(C)C)c1nccc2cc(NC(C(=O)NCc3cccc([N+](=O)[O-])c3)c3ccc(CCCCC(=O)OCc4ccccc4)cc3)ccc12
InChIInChI=1S/C45H51N5O8/c1-44(2,3)57-43(53)49(58-45(4,5)6)41-38-24-23-36(28-35(38)25-26-46-41)48-40(42(52)47-29-33-16-12-17-37(27-33)50(54)55)34-21-19-31(20-22-34)13-10-11-18-39(51)56-30-32-14-8-7-9-15-32/h7-9,12,14-17,19-28,40,48H,10-11,13,18,29-30H2,1-6H3,(H,47,52)
InChIKeyQZEOJSFVYRPZSC-UHFFFAOYSA-N
XLogP9.54
TPSA162.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.93
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid
CID 58965072
2-[4-[4-[3-(aminomethyl)-4-ethylsulfonylanilino]-4-oxobutyl]phenyl]-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
CID 87586374
2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
CID 87445970
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
CID 174539428
tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid
CID 143499456
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
CID 94460302
N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 23283259
benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
CID 10675734
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
CID 116537087

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate?
The IUPAC name of benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate (CID 87587341) is benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate.
What is the SMILES notation for benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate?
The canonical SMILES for benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate is CC(C)(C)OC(=O)N(OC(C)(C)C)c1nccc2cc(NC(C(=O)NCc3cccc([N+](=O)[O-])c3)c3ccc(CCCCC(=O)OCc4ccccc4)cc3)ccc12.
What is the InChIKey of benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate?
The InChIKey is QZEOJSFVYRPZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N5O8/c1-44(2,3)57-43(53)49(58-45(4,5)6)41-38-24-23-36(28-35(38)25-26-46-41)48-40(42(52)47-29-33-16-12-17-37(27-33)50(54)55)34-21-19-31(20-22-34)13-10-11-18-39(51)56-30-32-14-8-7-9-15-32/h7-9,12,14-17,19-28,40,48H,10-11,13,18,29-30H2,1-6H3,(H,47,52).
What are the key properties of benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate?
benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate has a molecular weight of 789.93 g/mol, XLogP of 9.54, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate is sourced from PubChem (CID 87587341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).