tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C79H93N13O19S — CID 159556191

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2[N+](=O)[O-])CCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2[N+](=O)[O-])CCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O
InChIInChI=1S/C41H49N7O10S.C38H44N6O9/c1-40(2,3)58-39(52)43-32-25-46(23-27-12-7-9-15-33(27)48(53)54)20-10-4-5-13-28-22-41(28,38(51)45-59(55,56)30-16-17-30)44-35(49)34-21-29(24-47(34)37(32)50)57-36-31-14-8-6-11-26(31)18-19-42-36;1-37(2,3)53-36(49)40-29-23-42(21-25-12-7-9-15-30(25)44(50)51)18-10-4-5-13-26-20-38(26,35(47)48)41-32(45)31-19-27(22-43(31)34(29)46)52-33-28-14-8-6-11-24(28)16-17-39-33/h5-9,11-15,18-19,28-30,32,34H,4,10,16-17,20-25H2,1-3H3,(H,43,52)(H,44,49)(H,45,51);5-9,11-17,26-27,29,31H,4,10,18-23H2,1-3H3,(H,40,49)(H,41,45)(H,47,48)/b2*13-5-/t28-,29-,32+,34+,41-;26-,27-,29+,31+,38-/m11/s1
InChIKeyMGADSMFMDNJPDP-RGAQQXAUSA-N
MW1560.75 g/mol
LogP7.92
Rot. Bonds16

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 159556191) has the molecular formula C79H93N13O19S and a molecular weight of 1560.75 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID159556191
Molecular FormulaC79H93N13O19S
Molecular Weight1560.75 g/mol
Exact Mass1559.64
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2[N+](=O)[O-])CCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2[N+](=O)[O-])CCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O
InChIInChI=1S/C41H49N7O10S.C38H44N6O9/c1-40(2,3)58-39(52)43-32-25-46(23-27-12-7-9-15-33(27)48(53)54)20-10-4-5-13-28-22-41(28,38(51)45-59(55,56)30-16-17-30)44-35(49)34-21-29(24-47(34)37(32)50)57-36-31-14-8-6-11-26(31)18-19-42-36;1-37(2,3)53-36(49)40-29-23-42(21-25-12-7-9-15-30(25)44(50)51)18-10-4-5-13-26-20-38(26,35(47)48)41-32(45)31-19-27(22-43(31)34(29)46)52-33-28-14-8-6-11-24(28)16-17-39-33/h5-9,11-15,18-19,28-30,32,34H,4,10,16-17,20-25H2,1-3H3,(H,43,52)(H,44,49)(H,45,51);5-9,11-17,26-27,29,31H,4,10,18-23H2,1-3H3,(H,40,49)(H,41,45)(H,47,48)/b2*13-5-/t28-,29-,32+,34+,41-;26-,27-,29+,31+,38-/m11/s1
InChIKeyMGADSMFMDNJPDP-RGAQQXAUSA-N
XLogP7.92
TPSA413.02 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001560.75
LogP ≤ 57.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90739788
(7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 21080119
tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68751777
tert-butyl N-[(7Z)-18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68751774
ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91029746
tert-butyl N-[(7E)-18-isoquinolin-1-yloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68748366
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(hydroxymethyl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70340009
propan-2-yl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70339995
tert-butyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 69487947
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1,2,3,4-tetrahydrophenanthridin-6-yloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 67538945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 159556191) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2[N+](=O)[O-])CCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2[N+](=O)[O-])CCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is MGADSMFMDNJPDP-RGAQQXAUSA-N. The full InChI is InChI=1S/C41H49N7O10S.C38H44N6O9/c1-40(2,3)58-39(52)43-32-25-46(23-27-12-7-9-15-33(27)48(53)54)20-10-4-5-13-28-22-41(28,38(51)45-59(55,56)30-16-17-30)44-35(49)34-21-29(24-47(34)37(32)50)57-36-31-14-8-6-11-26(31)18-19-42-36;1-37(2,3)53-36(49)40-29-23-42(21-25-12-7-9-15-30(25)44(50)51)18-10-4-5-13-26-20-38(26,35(47)48)41-32(45)31-19-27(22-43(31)34(29)46)52-33-28-14-8-6-11-24(28)16-17-39-33/h5-9,11-15,18-19,28-30,32,34H,4,10,16-17,20-25H2,1-3H3,(H,43,52)(H,44,49)(H,45,51);5-9,11-17,26-27,29,31H,4,10,18-23H2,1-3H3,(H,40,49)(H,41,45)(H,47,48)/b2*13-5-/t28-,29-,32+,34+,41-;26-,27-,29+,31+,38-/m11/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 1560.75 g/mol, XLogP of 7.92, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[(2-nitrophenyl)methyl]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 159556191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).