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

C60H76N14O12S — CID 170959758

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]-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
SMILESCOc1cc(C(C)(C)CCCCCCN=[N+]=[N-])cc(OC)c1[C@H]1C=C(CNC(=O)CCCCCCNC(=O)c2ccc(=O)n(S(=O)(=O)c3cccc(C(=O)NCc4cn(CCOCCNc5ccc([N+](=O)[O-])c6nonc56)nn4)c3)c2)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C60H76N14O12S/c1-59(2,23-12-8-10-14-25-66-70-61)42-32-50(83-5)54(51(33-42)84-6)45-31-41(46-34-47(45)60(46,3)4)35-64-52(75)18-11-7-9-13-24-63-58(78)40-19-22-53(76)73(37-40)87(81,82)44-17-15-16-39(30-44)57(77)65-36-43-38-72(71-67-43)27-29-85-28-26-62-48-20-21-49(74(79)80)56-55(48)68-86-69-56/h15-17,19-22,30-33,37-38,45-47,62H,7-14,18,23-29,34-36H2,1-6H3,(H,63,78)(H,64,75)(H,65,77)/t45-,46+,47-/m0/s1
InChIKeyAWMNAVMLQCGIBV-GJGJFQFFSA-N
MW1217.42 g/mol
LogP8.92
Rot. Bonds34

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]-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

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 (PubChem CID 170959758) has the molecular formula C60H76N14O12S and a molecular weight of 1217.42 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]-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.

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]-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
PubChem CID170959758
Molecular FormulaC60H76N14O12S
Molecular Weight1217.42 g/mol
Exact Mass1216.55
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]-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
SMILESCOc1cc(C(C)(C)CCCCCCN=[N+]=[N-])cc(OC)c1[C@H]1C=C(CNC(=O)CCCCCCNC(=O)c2ccc(=O)n(S(=O)(=O)c3cccc(C(=O)NCc4cn(CCOCCNc5ccc([N+](=O)[O-])c6nonc56)nn4)c3)c2)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C60H76N14O12S/c1-59(2,23-12-8-10-14-25-66-70-61)42-32-50(83-5)54(51(33-42)84-6)45-31-41(46-34-47(45)60(46,3)4)35-64-52(75)18-11-7-9-13-24-63-58(78)40-19-22-53(76)73(37-40)87(81,82)44-17-15-16-39(30-44)57(77)65-36-43-38-72(71-67-43)27-29-85-28-26-62-48-20-21-49(74(79)80)56-55(48)68-86-69-56/h15-17,19-22,30-33,37-38,45-47,62H,7-14,18,23-29,34-36H2,1-6H3,(H,63,78)(H,64,75)(H,65,77)/t45-,46+,47-/m0/s1
InChIKeyAWMNAVMLQCGIBV-GJGJFQFFSA-N
XLogP8.92
TPSA344.69 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.42
LogP ≤ 58.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-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 with MolForge

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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]-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?
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]-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) 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]-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.
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]-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?
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]-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 is COc1cc(C(C)(C)CCCCCCN=[N+]=[N-])cc(OC)c1[C@H]1C=C(CNC(=O)CCCCCCNC(=O)c2ccc(=O)n(S(=O)(=O)c3cccc(C(=O)NCc4cn(CCOCCNc5ccc([N+](=O)[O-])c6nonc56)nn4)c3)c2)[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]-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?
The InChIKey is AWMNAVMLQCGIBV-GJGJFQFFSA-N. The full InChI is InChI=1S/C60H76N14O12S/c1-59(2,23-12-8-10-14-25-66-70-61)42-32-50(83-5)54(51(33-42)84-6)45-31-41(46-34-47(45)60(46,3)4)35-64-52(75)18-11-7-9-13-24-63-58(78)40-19-22-53(76)73(37-40)87(81,82)44-17-15-16-39(30-44)57(77)65-36-43-38-72(71-67-43)27-29-85-28-26-62-48-20-21-49(74(79)80)56-55(48)68-86-69-56/h15-17,19-22,30-33,37-38,45-47,62H,7-14,18,23-29,34-36H2,1-6H3,(H,63,78)(H,64,75)(H,65,77)/t45-,46+,47-/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]-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?
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 has a molecular weight of 1217.42 g/mol, XLogP of 8.92, 34 rotatable bonds, 4 hydrogen bond donors, and 20 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]-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 is sourced from PubChem (CID 170959758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).