(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

C41H44F3N5O9S — CID 121382207

IUPAC(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
SMILESCOc1ccc(-c2cc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4CC4)NC(=O)C(F)(F)F)C3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C41H44F3N5O9S/c1-56-25-15-13-23(14-16-25)31-21-34(36-35(46-31)28-10-7-8-12-33(28)58-36)57-26-20-32(37(45)50)49(22-26)39(52)30(47-40(53)41(42,43)44)11-6-4-2-3-5-9-24-19-29(24)38(51)48-59(54,55)27-17-18-27/h5,7-10,12-16,21,24,26-27,29-30,32H,2-4,6,11,17-20,22H2,1H3,(H2,45,50)(H,47,53)(H,48,51)/b9-5-/t24-,26-,29+,30+,32+/m1/s1
InChIKeyMCNZZZIARLMVQE-BAYIVRJISA-N
MW839.89 g/mol
LogP5.29
Rot. Bonds17

About (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

(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 (PubChem CID 121382207) has the molecular formula C41H44F3N5O9S and a molecular weight of 839.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121382207
Molecular FormulaC41H44F3N5O9S
Molecular Weight839.89 g/mol
Exact Mass839.28
IUPAC Name(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
SMILESCOc1ccc(-c2cc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4CC4)NC(=O)C(F)(F)F)C3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C41H44F3N5O9S/c1-56-25-15-13-23(14-16-25)31-21-34(36-35(46-31)28-10-7-8-12-33(28)58-36)57-26-20-32(37(45)50)49(22-26)39(52)30(47-40(53)41(42,43)44)11-6-4-2-3-5-9-24-19-29(24)38(51)48-59(54,55)27-17-18-27/h5,7-10,12-16,21,24,26-27,29-30,32H,2-4,6,11,17-20,22H2,1H3,(H2,45,50)(H,47,53)(H,48,51)/b9-5-/t24-,26-,29+,30+,32+/m1/s1
InChIKeyMCNZZZIARLMVQE-BAYIVRJISA-N
XLogP5.29
TPSA200.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.89
LogP ≤ 55.29
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 (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 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
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-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
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)-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
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
(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
1-[2-(3,4-difluoroanilino)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 77424658
[(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)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
CID 121382171

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2cc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4CC4)NC(=O)C(F)(F)F)C3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of (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?
The InChIKey is MCNZZZIARLMVQE-BAYIVRJISA-N. The full InChI is InChI=1S/C41H44F3N5O9S/c1-56-25-15-13-23(14-16-25)31-21-34(36-35(46-31)28-10-7-8-12-33(28)58-36)57-26-20-32(37(45)50)49(22-26)39(52)30(47-40(53)41(42,43)44)11-6-4-2-3-5-9-24-19-29(24)38(51)48-59(54,55)27-17-18-27/h5,7-10,12-16,21,24,26-27,29-30,32H,2-4,6,11,17-20,22H2,1H3,(H2,45,50)(H,47,53)(H,48,51)/b9-5-/t24-,26-,29+,30+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 839.89 g/mol, XLogP of 5.29, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121382207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).