N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate

C87H114N18O19S2 — CID 174212816

IUPACN-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(S(=O)(=O)N(CC#N)C(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1.COc1cc(C(C)(C)CCCCCCN=[N+]=[N-])cc(OC)c1[C@H]1C=C(CNC(=O)CCCCCCNC(=O)c2ccc(S(=O)(=O)N(CC#N)C(=O)CCCCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C55H73N11O10S.C32H41N7O9S/c1-54(2,26-14-8-10-17-30-61-64-57)39-33-46(74-5)50(47(34-39)75-6)41-32-38(42-35-43(41)55(42,3)4)36-60-48(67)18-12-7-9-15-29-59-53(69)37-20-22-40(23-21-37)77(72,73)65(31-27-56)49(68)19-13-11-16-28-58-44-24-25-45(66(70)71)52-51(44)62-76-63-52;1-32(2,3)47-28(41)12-8-4-5-9-21-35-31(42)23-13-15-24(16-14-23)49(45,46)38(22-19-33)27(40)11-7-6-10-20-34-25-17-18-26(39(43)44)30-29(25)36-48-37-30/h20-25,32-34,41-43,58H,7-19,26,28-31,35-36H2,1-6H3,(H,59,69)(H,60,67);13-18,34H,4-12,20-22H2,1-3H3,(H,35,42)/t41-,42+,43-;/m0./s1
InChIKeyILOZUZZNNWNDCA-VRLMXVMZSA-N
MW1780.11 g/mol
LogP15.45
Rot. Bonds51

About N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate

N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate (PubChem CID 174212816) has the molecular formula C87H114N18O19S2 and a molecular weight of 1780.11 g/mol. Its IUPAC name is N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate.

Molecular Properties

Compound NameN-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate
PubChem CID174212816
Molecular FormulaC87H114N18O19S2
Molecular Weight1780.11 g/mol
Exact Mass1778.79
IUPAC NameN-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(S(=O)(=O)N(CC#N)C(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1.COc1cc(C(C)(C)CCCCCCN=[N+]=[N-])cc(OC)c1[C@H]1C=C(CNC(=O)CCCCCCNC(=O)c2ccc(S(=O)(=O)N(CC#N)C(=O)CCCCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C55H73N11O10S.C32H41N7O9S/c1-54(2,26-14-8-10-17-30-61-64-57)39-33-46(74-5)50(47(34-39)75-6)41-32-38(42-35-43(41)55(42,3)4)36-60-48(67)18-12-7-9-15-29-59-53(69)37-20-22-40(23-21-37)77(72,73)65(31-27-56)49(68)19-13-11-16-28-58-44-24-25-45(66(70)71)52-51(44)62-76-63-52;1-32(2,3)47-28(41)12-8-4-5-9-21-35-31(42)23-13-15-24(16-14-23)49(45,46)38(22-19-33)27(40)11-7-6-10-20-34-25-17-18-26(39(43)44)30-29(25)36-48-37-30/h20-25,32-34,41-43,58H,7-19,26,28-31,35-36H2,1-6H3,(H,59,69)(H,60,67);13-18,34H,4-12,20-22H2,1-3H3,(H,35,42)/t41-,42+,43-;/m0./s1
InChIKeyILOZUZZNNWNDCA-VRLMXVMZSA-N
XLogP15.45
TPSA525.48 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds51
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001780.11
LogP ≤ 515.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate with MolForge

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Related Compounds

tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate
CID 170959748
N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-1-[3-[[1-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]sulfonyl-6-oxopyridine-3-carboxamide
CID 170959758
N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide
CID 176561119
cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate
CID 91207521
tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
CID 166068916
N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
CID 87305927
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
N-[3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
CID 11960186
N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
CID 86608461
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
CID 102199874
[2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 172677172
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 56654214

Frequently Asked Questions

What is the IUPAC name of N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate?
The IUPAC name of N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate (CID 174212816) is N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate.
What is the SMILES notation for N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate?
The canonical SMILES for N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate is CC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(S(=O)(=O)N(CC#N)C(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1.COc1cc(C(C)(C)CCCCCCN=[N+]=[N-])cc(OC)c1[C@H]1C=C(CNC(=O)CCCCCCNC(=O)c2ccc(S(=O)(=O)N(CC#N)C(=O)CCCCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate?
The InChIKey is ILOZUZZNNWNDCA-VRLMXVMZSA-N. The full InChI is InChI=1S/C55H73N11O10S.C32H41N7O9S/c1-54(2,26-14-8-10-17-30-61-64-57)39-33-46(74-5)50(47(34-39)75-6)41-32-38(42-35-43(41)55(42,3)4)36-60-48(67)18-12-7-9-15-29-59-53(69)37-20-22-40(23-21-37)77(72,73)65(31-27-56)49(68)19-13-11-16-28-58-44-24-25-45(66(70)71)52-51(44)62-76-63-52;1-32(2,3)47-28(41)12-8-4-5-9-21-35-31(42)23-13-15-24(16-14-23)49(45,46)38(22-19-33)27(40)11-7-6-10-20-34-25-17-18-26(39(43)44)30-29(25)36-48-37-30/h20-25,32-34,41-43,58H,7-19,26,28-31,35-36H2,1-6H3,(H,59,69)(H,60,67);13-18,34H,4-12,20-22H2,1-3H3,(H,35,42)/t41-,42+,43-;/m0./s1.
What are the key properties of N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate?
N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate has a molecular weight of 1780.11 g/mol, XLogP of 15.45, 51 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[(1S,4S,5S)-4-[4-(8-azido-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-7-oxoheptyl]-4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzamide;tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate is sourced from PubChem (CID 174212816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).