tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

C39H54N6O11S — CID 71217743

IUPACtert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N3CCOCC3)cc2c1
InChIInChI=1S/C39H54N6O11S/c1-38(2,3)56-37(49)40-30-12-16-53-15-6-5-7-25-22-39(25,36(48)43-57(50,51)28-9-10-28)42-33(46)31-21-27(23-45(31)35(30)47)55-34-29-11-8-26(52-4)19-24(29)20-32(41-34)44-13-17-54-18-14-44/h8,11,19-20,25,27-28,30-31H,5-7,9-10,12-18,21-23H2,1-4H3,(H,40,49)(H,42,46)(H,43,48)/t25-,27-,30+,31+,39-/m1/s1
InChIKeyNTXHHSWTXDDGON-HNKLHFJBSA-N
MW814.96 g/mol
LogP2.40
Rot. Bonds8

About tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 71217743) has the molecular formula C39H54N6O11S and a molecular weight of 814.96 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
PubChem CID71217743
Molecular FormulaC39H54N6O11S
Molecular Weight814.96 g/mol
Exact Mass814.36
IUPAC Nametert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N3CCOCC3)cc2c1
InChIInChI=1S/C39H54N6O11S/c1-38(2,3)56-37(49)40-30-12-16-53-15-6-5-7-25-22-39(25,36(48)43-57(50,51)28-9-10-28)42-33(46)31-21-27(23-45(31)35(30)47)55-34-29-11-8-26(52-4)19-24(29)20-32(41-34)44-13-17-54-18-14-44/h8,11,19-20,25,27-28,30-31H,5-7,9-10,12-18,21-23H2,1-4H3,(H,40,49)(H,42,46)(H,43,48)/t25-,27-,30+,31+,39-/m1/s1
InChIKeyNTXHHSWTXDDGON-HNKLHFJBSA-N
XLogP2.40
TPSA204.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.96
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 11285847
tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 71217720
tert-butyl N-[(1S,4R,6S,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90826364
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798778
tert-butyl N-[(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798721
tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90908154
tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 71217819
tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798532
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,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 71217775
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 11216758
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 11422891

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (CID 71217743) is tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N3CCOCC3)cc2c1.
What is the InChIKey of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The InChIKey is NTXHHSWTXDDGON-HNKLHFJBSA-N. The full InChI is InChI=1S/C39H54N6O11S/c1-38(2,3)56-37(49)40-30-12-16-53-15-6-5-7-25-22-39(25,36(48)43-57(50,51)28-9-10-28)42-33(46)31-21-27(23-45(31)35(30)47)55-34-29-11-8-26(52-4)19-24(29)20-32(41-34)44-13-17-54-18-14-44/h8,11,19-20,25,27-28,30-31H,5-7,9-10,12-18,21-23H2,1-4H3,(H,40,49)(H,42,46)(H,43,48)/t25-,27-,30+,31+,39-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 814.96 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 71217743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).