cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate

C45H53FN6O9S — CID 121382182

IUPACcyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCc1ccc2oc3c(O[C@@H]4C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]5C[C@@H]5C(=O)NS(=O)(=O)C5CC5)NC(=O)OC5CCCC5)C4)nc(-c4ccc(C)c(F)c4)nc3c2c1
InChIInChI=1S/C45H53FN6O9S/c1-25-14-19-37-33(20-25)38-39(61-37)43(50-41(49-38)28-16-15-26(2)34(46)22-28)59-30-23-36(40(47)53)52(24-30)44(55)35(48-45(56)60-29-11-8-9-12-29)13-7-5-3-4-6-10-27-21-32(27)42(54)51-62(57,58)31-17-18-31/h6,10,14-16,19-20,22,27,29-32,35-36H,3-5,7-9,11-13,17-18,21,23-24H2,1-2H3,(H2,47,53)(H,48,56)(H,51,54)/b10-6-/t27-,30-,32+,35+,36+/m1/s1
InChIKeyHHUHDBWVWAUVND-ZFLGUCSVSA-N
MW873.02 g/mol
LogP6.42
Rot. Bonds17

About cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate

cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 121382182) has the molecular formula C45H53FN6O9S and a molecular weight of 873.02 g/mol. Its IUPAC name is cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
PubChem CID121382182
Molecular FormulaC45H53FN6O9S
Molecular Weight873.02 g/mol
Exact Mass872.36
IUPAC Namecyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCc1ccc2oc3c(O[C@@H]4C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]5C[C@@H]5C(=O)NS(=O)(=O)C5CC5)NC(=O)OC5CCCC5)C4)nc(-c4ccc(C)c(F)c4)nc3c2c1
InChIInChI=1S/C45H53FN6O9S/c1-25-14-19-37-33(20-25)38-39(61-37)43(50-41(49-38)28-16-15-26(2)34(46)22-28)59-30-23-36(40(47)53)52(24-30)44(55)35(48-45(56)60-29-11-8-9-12-29)13-7-5-3-4-6-10-27-21-32(27)42(54)51-62(57,58)31-17-18-31/h6,10,14-16,19-20,22,27,29-32,35-36H,3-5,7-9,11-13,17-18,21,23-24H2,1-2H3,(H2,47,53)(H,48,56)(H,51,54)/b10-6-/t27-,30-,32+,35+,36+/m1/s1
InChIKeyHHUHDBWVWAUVND-ZFLGUCSVSA-N
XLogP6.42
TPSA213.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.02
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382163
cyclopentyl N-[(Z,2S,10S)-1-[(2S,4R)-2-carbamoyl-4-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]pyrrolidin-1-yl]-11-[[cyclopropylsulfonyl(methyl)amino]-hydroxymethyl]-10-methyl-1-oxotridec-8-en-12-yn-2-yl]carbamate
CID 143894101
(2S,4R)-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoyl]-4-[[2-(4-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 121382207
(2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide
CID 121382267
tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382128
(2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 121382161
[(3R,5S)-1-[(Z,2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831603
(2S,4R)-4-[(2-cyclopropyl-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 121382129
(2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 121382213
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-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 91293643
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-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 70949362
trans-(1S,2S)-2-[(Z,8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 129195161

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The IUPAC name of cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate (CID 121382182) is cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate is Cc1ccc2oc3c(O[C@@H]4C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]5C[C@@H]5C(=O)NS(=O)(=O)C5CC5)NC(=O)OC5CCCC5)C4)nc(-c4ccc(C)c(F)c4)nc3c2c1.
What is the InChIKey of cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The InChIKey is HHUHDBWVWAUVND-ZFLGUCSVSA-N. The full InChI is InChI=1S/C45H53FN6O9S/c1-25-14-19-37-33(20-25)38-39(61-37)43(50-41(49-38)28-16-15-26(2)34(46)22-28)59-30-23-36(40(47)53)52(24-30)44(55)35(48-45(56)60-29-11-8-9-12-29)13-7-5-3-4-6-10-27-21-32(27)42(54)51-62(57,58)31-17-18-31/h6,10,14-16,19-20,22,27,29-32,35-36H,3-5,7-9,11-13,17-18,21,23-24H2,1-2H3,(H2,47,53)(H,48,56)(H,51,54)/b10-6-/t27-,30-,32+,35+,36+/m1/s1.
What are the key properties of cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 873.02 g/mol, XLogP of 6.42, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 121382182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).