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

C36H47N5O8S — CID 58798715

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CCC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O
InChIInChI=1S/C36H47N5O8S/c1-35(2,3)49-34(45)38-28-17-8-6-4-5-7-13-24-21-36(24,33(44)40-50(46,47)26-14-11-15-26)39-30(42)29-20-25(22-41(29)32(28)43)48-31-27-16-10-9-12-23(27)18-19-37-31/h7,9-10,12-13,16,18-19,24-26,28-29H,4-6,8,11,14-15,17,20-22H2,1-3H3,(H,38,45)(H,39,42)(H,40,44)/b13-7-/t24-,25+,28-,29-,36+/m0/s1
InChIKeyAPZPAQDOWQQHHO-RJVHEJEMSA-N
MW709.87 g/mol
LogP3.87
Rot. Bonds6

About 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

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 (PubChem CID 58798715) has the molecular formula C36H47N5O8S and a molecular weight of 709.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58798715
Molecular FormulaC36H47N5O8S
Molecular Weight709.87 g/mol
Exact Mass709.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CCC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O
InChIInChI=1S/C36H47N5O8S/c1-35(2,3)49-34(45)38-28-17-8-6-4-5-7-13-24-21-36(24,33(44)40-50(46,47)26-14-11-15-26)39-30(42)29-20-25(22-41(29)32(28)43)48-31-27-16-10-9-12-23(27)18-19-37-31/h7,9-10,12-13,16,18-19,24-26,28-29H,4-6,8,11,14-15,17,20-22H2,1-3H3,(H,38,45)(H,39,42)(H,40,44)/b13-7-/t24-,25+,28-,29-,36+/m0/s1
InChIKeyAPZPAQDOWQQHHO-RJVHEJEMSA-N
XLogP3.87
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.87
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,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
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
(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-[(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
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123189193
tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25160694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CCC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is APZPAQDOWQQHHO-RJVHEJEMSA-N. The full InChI is InChI=1S/C36H47N5O8S/c1-35(2,3)49-34(45)38-28-17-8-6-4-5-7-13-24-21-36(24,33(44)40-50(46,47)26-14-11-15-26)39-30(42)29-20-25(22-41(29)32(28)43)48-31-27-16-10-9-12-23(27)18-19-37-31/h7,9-10,12-13,16,18-19,24-26,28-29H,4-6,8,11,14-15,17,20-22H2,1-3H3,(H,38,45)(H,39,42)(H,40,44)/b13-7-/t24-,25+,28-,29-,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 709.87 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58798715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).