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

C41H47N5O9S — CID 121382163

IUPACmethyl 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
SMILESCOC(=O)N[C@@H](CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1)C(=O)N1C[C@H](Oc2cc(-c3ccc(C)cc3)nc3c2oc2ccccc23)C[C@H]1C(N)=O
InChIInChI=1S/C41H47N5O9S/c1-24-14-16-25(17-15-24)32-22-35(37-36(43-32)29-11-8-9-13-34(29)55-37)54-27-21-33(38(42)47)46(23-27)40(49)31(44-41(50)53-2)12-7-5-3-4-6-10-26-20-30(26)39(48)45-56(51,52)28-18-19-28/h6,8-11,13-17,22,26-28,30-31,33H,3-5,7,12,18-21,23H2,1-2H3,(H2,42,47)(H,44,50)(H,45,48)/b10-6-/t26-,27-,30+,31+,33+/m1/s1
InChIKeyIMLQGJZXIOABGP-RFZWEXJMSA-N
MW785.92 g/mol
LogP5.27
Rot. Bonds16

About 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

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 (PubChem CID 121382163) has the molecular formula C41H47N5O9S and a molecular weight of 785.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID121382163
Molecular FormulaC41H47N5O9S
Molecular Weight785.92 g/mol
Exact Mass785.31
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@@H](CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1)C(=O)N1C[C@H](Oc2cc(-c3ccc(C)cc3)nc3c2oc2ccccc23)C[C@H]1C(N)=O
InChIInChI=1S/C41H47N5O9S/c1-24-14-16-25(17-15-24)32-22-35(37-36(43-32)29-11-8-9-13-34(29)55-37)54-27-21-33(38(42)47)46(23-27)40(49)31(44-41(50)53-2)12-7-5-3-4-6-10-26-20-30(26)39(48)45-56(51,52)28-18-19-28/h6,8-11,13-17,22,26-28,30-31,33H,3-5,7,12,18-21,23H2,1-2H3,(H2,42,47)(H,44,50)(H,45,48)/b10-6-/t26-,27-,30+,31+,33+/m1/s1
InChIKeyIMLQGJZXIOABGP-RFZWEXJMSA-N
XLogP5.27
TPSA200.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.92
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
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
(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
(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
1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 91218061
N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide
CID 145135381
[(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-(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
(2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 163532996
(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
2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane
CID 143081155

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@@H](CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1)C(=O)N1C[C@H](Oc2cc(-c3ccc(C)cc3)nc3c2oc2ccccc23)C[C@H]1C(N)=O.
What is the InChIKey of 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?
The InChIKey is IMLQGJZXIOABGP-RFZWEXJMSA-N. The full InChI is InChI=1S/C41H47N5O9S/c1-24-14-16-25(17-15-24)32-22-35(37-36(43-32)29-11-8-9-13-34(29)55-37)54-27-21-33(38(42)47)46(23-27)40(49)31(44-41(50)53-2)12-7-5-3-4-6-10-26-20-30(26)39(48)45-56(51,52)28-18-19-28/h6,8-11,13-17,22,26-28,30-31,33H,3-5,7,12,18-21,23H2,1-2H3,(H2,42,47)(H,44,50)(H,45,48)/b10-6-/t26-,27-,30+,31+,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 785.92 g/mol, XLogP of 5.27, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121382163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).