tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H50F3N5O10S — CID 58798586

IUPACtert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2c(OC3CC4C(=O)[C@@H](NC(=O)OC(C)(C)C)CNCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C43H50F3N5O10S/c1-41(2,3)61-40(55)49-35-23-47-17-7-5-6-8-26-22-42(26,39(54)51-62(56,57)30-14-15-30)50-37(53)33-21-29(20-32(33)36(35)52)59-38-31-16-13-28(58-4)18-25(31)19-34(48-38)24-9-11-27(12-10-24)60-43(44,45)46/h6,8-13,16,18-19,26,29-30,32-33,35,47H,5,7,14-15,17,20-23H2,1-4H3,(H,49,55)(H,50,53)(H,51,54)/b8-6-/t26-,29?,32?,33-,35+,42-/m1/s1
InChIKeyIPANJLKJBURDGI-RCNFNWGUSA-N
MW885.96 g/mol
LogP5.47
Rot. Bonds9

About tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58798586) has the molecular formula C43H50F3N5O10S and a molecular weight of 885.96 g/mol. Its IUPAC name is tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID58798586
Molecular FormulaC43H50F3N5O10S
Molecular Weight885.96 g/mol
Exact Mass885.32
IUPAC Nametert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2c(OC3CC4C(=O)[C@@H](NC(=O)OC(C)(C)C)CNCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C43H50F3N5O10S/c1-41(2,3)61-40(55)49-35-23-47-17-7-5-6-8-26-22-42(26,39(54)51-62(56,57)30-14-15-30)50-37(53)33-21-29(20-32(33)36(35)52)59-38-31-16-13-28(58-4)18-25(31)19-34(48-38)24-9-11-27(12-10-24)60-43(44,45)46/h6,8-13,16,18-19,26,29-30,32-33,35,47H,5,7,14-15,17,20-23H2,1-4H3,(H,49,55)(H,50,53)(H,51,54)/b8-6-/t26-,29?,32?,33-,35+,42-/m1/s1
InChIKeyIPANJLKJBURDGI-RCNFNWGUSA-N
XLogP5.47
TPSA200.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.96
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58798586) is tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(OC3CC4C(=O)[C@@H](NC(=O)OC(C)(C)C)CNCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is IPANJLKJBURDGI-RCNFNWGUSA-N. The full InChI is InChI=1S/C43H50F3N5O10S/c1-41(2,3)61-40(55)49-35-23-47-17-7-5-6-8-26-22-42(26,39(54)51-62(56,57)30-14-15-30)50-37(53)33-21-29(20-32(33)36(35)52)59-38-31-16-13-28(58-4)18-25(31)19-34(48-38)24-9-11-27(12-10-24)60-43(44,45)46/h6,8-13,16,18-19,26,29-30,32-33,35,47H,5,7,14-15,17,20-23H2,1-4H3,(H,49,55)(H,50,53)(H,51,54)/b8-6-/t26-,29?,32?,33-,35+,42-/m1/s1.
What are the key properties of tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 885.96 g/mol, XLogP of 5.47, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58798586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).