tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C34H44FN5O8S2 — CID 70215377

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(F)cc4s3)CN2C1=O
InChIInChI=1S/C34H44FN5O8S2/c1-32(2,3)48-30(44)36-24-11-9-7-5-6-8-10-20-18-34(20,29(43)39-50(45,46)33(4)14-15-33)38-27(41)25-17-22(19-40(25)28(24)42)47-31-37-23-13-12-21(35)16-26(23)49-31/h8,10,12-13,16,20,22,24-25H,5-7,9,11,14-15,17-19H2,1-4H3,(H,36,44)(H,38,41)(H,39,43)/b10-8-/t20-,22-,24+,25+,34-/m1/s1
InChIKeyKIEMGNLBNWLTGC-ONIXNYBSSA-N
MW733.88 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 70215377) has the molecular formula C34H44FN5O8S2 and a molecular weight of 733.88 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID70215377
Molecular FormulaC34H44FN5O8S2
Molecular Weight733.88 g/mol
Exact Mass733.26
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(F)cc4s3)CN2C1=O
InChIInChI=1S/C34H44FN5O8S2/c1-32(2,3)48-30(44)36-24-11-9-7-5-6-8-10-20-18-34(20,29(43)39-50(45,46)33(4)14-15-33)38-27(41)25-17-22(19-40(25)28(24)42)47-31-37-23-13-12-21(35)16-26(23)49-31/h8,10,12-13,16,20,22,24-25H,5-7,9,11,14-15,17-19H2,1-4H3,(H,36,44)(H,38,41)(H,39,43)/b10-8-/t20-,22-,24+,25+,34-/m1/s1
InChIKeyKIEMGNLBNWLTGC-ONIXNYBSSA-N
XLogP4.07
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.88
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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-[(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91305679
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70213255
(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91303191
(1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70215246
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70213249
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
[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate
CID 70214100
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(1-methylindol-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58213291
tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-(1-methylindol-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123840158
(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-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 91053556
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 56967924
tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123161236

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 70215377) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(F)cc4s3)CN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is KIEMGNLBNWLTGC-ONIXNYBSSA-N. The full InChI is InChI=1S/C34H44FN5O8S2/c1-32(2,3)48-30(44)36-24-11-9-7-5-6-8-10-20-18-34(20,29(43)39-50(45,46)33(4)14-15-33)38-27(41)25-17-22(19-40(25)28(24)42)47-31-37-23-13-12-21(35)16-26(23)49-31/h8,10,12-13,16,20,22,24-25H,5-7,9,11,14-15,17-19H2,1-4H3,(H,36,44)(H,38,41)(H,39,43)/b10-8-/t20-,22-,24+,25+,34-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 733.88 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 70215377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).