(2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide

C38H41F2N5O8S — CID 163826664

IUPAC(2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3cc(F)ccc3nc3c2oc2ccc(F)cc23)CN1C(=O)CNC(C)=O)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H41F2N5O8S/c1-3-4-5-6-7-8-22-18-38(22,37(49)44-54(50,51)26-11-12-26)43-36(48)30-17-25(20-45(30)32(47)19-41-21(2)46)52-34-27-15-23(39)9-13-29(27)42-33-28-16-24(40)10-14-31(28)53-35(33)34/h7-10,13-16,22,25-26,30H,3-6,11-12,17-20H2,1-2H3,(H,41,46)(H,43,48)(H,44,49)/b8-7-/t22-,25-,30+,38-/m1/s1
InChIKeyOABLJSWKBCWLKD-RXEYXYHASA-N
MW765.84 g/mol
LogP4.52
Rot. Bonds14

About (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide

(2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 163826664) has the molecular formula C38H41F2N5O8S and a molecular weight of 765.84 g/mol. Its IUPAC name is (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
PubChem CID163826664
Molecular FormulaC38H41F2N5O8S
Molecular Weight765.84 g/mol
Exact Mass765.26
IUPAC Name(2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3cc(F)ccc3nc3c2oc2ccc(F)cc23)CN1C(=O)CNC(C)=O)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H41F2N5O8S/c1-3-4-5-6-7-8-22-18-38(22,37(49)44-54(50,51)26-11-12-26)43-36(48)30-17-25(20-45(30)32(47)19-41-21(2)46)52-34-27-15-23(39)9-13-29(27)42-33-28-16-24(40)10-14-31(28)53-35(33)34/h7-10,13-16,22,25-26,30H,3-6,11-12,17-20H2,1-2H3,(H,41,46)(H,43,48)(H,44,49)/b8-7-/t22-,25-,30+,38-/m1/s1
InChIKeyOABLJSWKBCWLKD-RXEYXYHASA-N
XLogP4.52
TPSA177.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.84
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen
CID 143897731
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897
(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 70831634
(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 143898052
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 88928678
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-hex-1-enylcyclopropyl]carbamoyl]-4-(3-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123177539
trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 145096161
cyclopentyl N-[2-[(2S,4R)-4-[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70284902
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-pent-1-enyl]cyclopropyl]-4-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-1-[(3S)-3-methylpentanoyl]pyrrolidine-2-carboxamide
CID 71005449
tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
CID 67321654
tert-butyl N-[(2S)-1-[(2S,4R)-4-[(8-chloro-3-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71493447

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide (CID 163826664) is (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide is CCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3cc(F)ccc3nc3c2oc2ccc(F)cc23)CN1C(=O)CNC(C)=O)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide?
The InChIKey is OABLJSWKBCWLKD-RXEYXYHASA-N. The full InChI is InChI=1S/C38H41F2N5O8S/c1-3-4-5-6-7-8-22-18-38(22,37(49)44-54(50,51)26-11-12-26)43-36(48)30-17-25(20-45(30)32(47)19-41-21(2)46)52-34-27-15-23(39)9-13-29(27)42-33-28-16-24(40)10-14-31(28)53-35(33)34/h7-10,13-16,22,25-26,30H,3-6,11-12,17-20H2,1-2H3,(H,41,46)(H,43,48)(H,44,49)/b8-7-/t22-,25-,30+,38-/m1/s1.
What are the key properties of (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 765.84 g/mol, XLogP of 4.52, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163826664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).