tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

C38H53N5O8S — CID 58798594

IUPACtert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCCCC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](Oc4nccc5ccccc45)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C38H53N5O8S/c1-5-18-37(19-20-37)52(48,49)42-34(46)38-23-26(38)14-9-7-6-8-10-16-29(40-35(47)51-36(2,3)4)33(45)43-24-27(22-30(43)31(44)41-38)50-32-28-15-12-11-13-25(28)17-21-39-32/h11-13,15,17,21,26-27,29-30H,5-10,14,16,18-20,22-24H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t26-,27+,29-,30-,38+/m0/s1
InChIKeySIIRIWJLQULBHI-YYDNJWDLSA-N
MW739.94 g/mol
LogP4.87
Rot. Bonds8

About tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 58798594) has the molecular formula C38H53N5O8S and a molecular weight of 739.94 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
PubChem CID58798594
Molecular FormulaC38H53N5O8S
Molecular Weight739.94 g/mol
Exact Mass739.36
IUPAC Nametert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCCCC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](Oc4nccc5ccccc45)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C38H53N5O8S/c1-5-18-37(19-20-37)52(48,49)42-34(46)38-23-26(38)14-9-7-6-8-10-16-29(40-35(47)51-36(2,3)4)33(45)43-24-27(22-30(43)31(44)41-38)50-32-28-15-12-11-13-25(28)17-21-39-32/h11-13,15,17,21,26-27,29-30H,5-10,14,16,18-20,22-24H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t26-,27+,29-,30-,38+/m0/s1
InChIKeySIIRIWJLQULBHI-YYDNJWDLSA-N
XLogP4.87
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.94
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate with MolForge

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Related Compounds

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-[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-[(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
(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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 57415125
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6R,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 147987390
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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 57415000
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
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,6R,14S,18R)-18-hydroxy-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 67575114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (CID 58798594) is tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is CCCC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](Oc4nccc5ccccc45)C[C@H]2C(=O)N3)CC1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The InChIKey is SIIRIWJLQULBHI-YYDNJWDLSA-N. The full InChI is InChI=1S/C38H53N5O8S/c1-5-18-37(19-20-37)52(48,49)42-34(46)38-23-26(38)14-9-7-6-8-10-16-29(40-35(47)51-36(2,3)4)33(45)43-24-27(22-30(43)31(44)41-38)50-32-28-15-12-11-13-25(28)17-21-39-32/h11-13,15,17,21,26-27,29-30H,5-10,14,16,18-20,22-24H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t26-,27+,29-,30-,38+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 739.94 g/mol, XLogP of 4.87, 8 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,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 58798594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).