tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen

C39H61N5O10S — CID 144609881

About tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen

tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen (PubChem CID 144609881) has the molecular formula C39H61N5O10S and a molecular weight of 792.01 g/mol. Its IUPAC name is tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen
• PubChem CID: 144609881
• Molecular Formula: C39H61N5O10S
• Molecular Weight: 792.01 g/mol
• Exact Mass: 791.41
• IUPAC Name: tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen
• SMILES: CC(C)(C)OC(N)=O.COc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)CC(=O)N4C3)c2cc1OC.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C34H44N4O8S.C5H11NO2.3H2/c1-20-7-5-6-8-23-18-34(23,33(41)37-47(42,43)25-9-10-25)36-31(40)27-16-24(19-38(27)30(39)14-21(2)13-20)46-32-26-17-29(45-4)28(44-3)15-22(26)11-12-35-32;1-5(2,3)8-4(6)7;;;/h6,8,11-12,15,17,20-21,23-25,27H,5,7,9-10,13-14,16,18-19H2,1-4H3,(H,36,40)(H,37,41);1-3H3,(H2,6,7);3*1H/b8-6-;;;;/t20-,21-,23-,24-,27+,34-;;;;/m1..../s1
• InChIKey: RCDBQXOTZWYWJV-YXYMHLQQSA-N
• XLogP: 5.10
• TPSA: 205.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen?

The IUPAC name of tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen (CID 144609881) is tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen.

What is the SMILES notation for tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen?

The canonical SMILES for tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen is CC(C)(C)OC(N)=O.COc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)CC(=O)N4C3)c2cc1OC.[H][H].[H][H].[H][H].

What is the InChIKey of tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen?

The InChIKey is RCDBQXOTZWYWJV-YXYMHLQQSA-N. The full InChI is InChI=1S/C34H44N4O8S.C5H11NO2.3H2/c1-20-7-5-6-8-23-18-34(23,33(41)37-47(42,43)25-9-10-25)36-31(40)27-16-24(19-38(27)30(39)14-21(2)13-20)46-32-26-17-29(45-4)28(44-3)15-22(26)11-12-35-32;1-5(2,3)8-4(6)7;;;/h6,8,11-12,15,17,20-21,23-25,27H,5,7,9-10,13-14,16,18-19H2,1-4H3,(H,36,40)(H,37,41);1-3H3,(H2,6,7);3*1H/b8-6-;;;;/t20-,21-,23-,24-,27+,34-;;;;/m1..../s1.

What are the key properties of tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen?

tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen has a molecular weight of 792.01 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 144609881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).