methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H43FN6O9S — CID 51035828

IUPACmethyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(F)cc4)nc4c3oc3c(C)cccc34)CN2C1=O
InChIInChI=1S/C40H43FN6O9S/c1-22-9-8-11-28-31-33(56-32(22)28)36(44-34(43-31)23-13-15-25(41)16-14-23)55-26-19-30-35(48)45-40(38(50)46-57(52,53)27-17-18-27)20-24(40)10-6-4-3-5-7-12-29(42-39(51)54-2)37(49)47(30)21-26/h6,8-11,13-16,24,26-27,29-30H,3-5,7,12,17-21H2,1-2H3,(H,42,51)(H,45,48)(H,46,50)/b10-6-/t24-,26-,29+,30+,40-/m1/s1
InChIKeyIYVXBQIWNONNSH-PSHLPJFLSA-N
MW802.88 g/mol
LogP4.57
Rot. Bonds7

About methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 51035828) has the molecular formula C40H43FN6O9S and a molecular weight of 802.88 g/mol. Its IUPAC name is methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID51035828
Molecular FormulaC40H43FN6O9S
Molecular Weight802.88 g/mol
Exact Mass802.28
IUPAC Namemethyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(F)cc4)nc4c3oc3c(C)cccc34)CN2C1=O
InChIInChI=1S/C40H43FN6O9S/c1-22-9-8-11-28-31-33(56-32(22)28)36(44-34(43-31)23-13-15-25(41)16-14-23)55-26-19-30-35(48)45-40(38(50)46-57(52,53)27-17-18-27)20-24(40)10-6-4-3-5-7-12-29(42-39(51)54-2)37(49)47(30)21-26/h6,8-11,13-16,24,26-27,29-30H,3-5,7,12,17-21H2,1-2H3,(H,42,51)(H,45,48)(H,46,50)/b10-6-/t24-,26-,29+,30+,40-/m1/s1
InChIKeyIYVXBQIWNONNSH-PSHLPJFLSA-N
XLogP4.57
TPSA199.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.88
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-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

Furaprevir
CID 51037069
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123674875
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-3-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 25266647
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3,6-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 25266992
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 25266994
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 25269129
(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 51035614
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 51035615
(1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 51035831
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 51036031
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 51036033
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 51036242

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 51035828) is methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(F)cc4)nc4c3oc3c(C)cccc34)CN2C1=O.
What is the InChIKey of methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is IYVXBQIWNONNSH-PSHLPJFLSA-N. The full InChI is InChI=1S/C40H43FN6O9S/c1-22-9-8-11-28-31-33(56-32(22)28)36(44-34(43-31)23-13-15-25(41)16-14-23)55-26-19-30-35(48)45-40(38(50)46-57(52,53)27-17-18-27)20-24(40)10-6-4-3-5-7-12-29(42-39(51)54-2)37(49)47(30)21-26/h6,8-11,13-16,24,26-27,29-30H,3-5,7,12,17-21H2,1-2H3,(H,42,51)(H,45,48)(H,46,50)/b10-6-/t24-,26-,29+,30+,40-/m1/s1.
What are the key properties of methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 802.88 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-6-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 51035828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).