tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H47FN4O8S — CID 159766552

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[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)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4ccc(F)cc34)CN2C1=O
InChIInChI=1S/C40H47FN4O8S/c1-39(2,3)53-38(49)43-32-14-8-6-4-5-7-11-24-21-40(24,37(48)44-54(50,51)27-16-17-27)22-34(46)33-20-26(23-45(33)36(32)47)52-35-30-19-25(41)15-18-28(30)29-12-9-10-13-31(29)42-35/h7,9-13,15,18-19,24,26-27,32-33H,4-6,8,14,16-17,20-23H2,1-3H3,(H,43,49)(H,44,48)/b11-7-/t24-,26-,32+,33+,40-/m1/s1
InChIKeyZCSYCEIJJYFRKV-GNWQILFHSA-N
MW762.90 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 159766552) has the molecular formula C40H47FN4O8S and a molecular weight of 762.90 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID159766552
Molecular FormulaC40H47FN4O8S
Molecular Weight762.90 g/mol
Exact Mass762.31
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[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)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4ccc(F)cc34)CN2C1=O
InChIInChI=1S/C40H47FN4O8S/c1-39(2,3)53-38(49)43-32-14-8-6-4-5-7-11-24-21-40(24,37(48)44-54(50,51)27-16-17-27)22-34(46)33-20-26(23-45(33)36(32)47)52-35-30-19-25(41)15-18-28(30)29-12-9-10-13-31(29)42-35/h7,9-13,15,18-19,24,26-27,32-33H,4-6,8,14,16-17,20-23H2,1-3H3,(H,43,49)(H,44,48)/b11-7-/t24-,26-,32+,33+,40-/m1/s1
InChIKeyZCSYCEIJJYFRKV-GNWQILFHSA-N
XLogP5.86
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

N-[(1S,4R,6S,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 158429692
tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 159964554
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123786872
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58530188
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 158340183
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 158800415
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123189193
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3,9-difluorophenanthridin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 68501473
(1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 148754529
N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(9-fluorophenanthridin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-5-carboxamide
CID 71042003
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 159766552) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[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)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[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)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4ccc(F)cc34)CN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is ZCSYCEIJJYFRKV-GNWQILFHSA-N. The full InChI is InChI=1S/C40H47FN4O8S/c1-39(2,3)53-38(49)43-32-14-8-6-4-5-7-11-24-21-40(24,37(48)44-54(50,51)27-16-17-27)22-34(46)33-20-26(23-45(33)36(32)47)52-35-30-19-25(41)15-18-28(30)29-12-9-10-13-31(29)42-35/h7,9-13,15,18-19,24,26-27,32-33H,4-6,8,14,16-17,20-23H2,1-3H3,(H,43,49)(H,44,48)/b11-7-/t24-,26-,32+,33+,40-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 762.90 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluorophenanthridin-6-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 159766552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).