4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide

C38H53N7O6S — CID 123860606

IUPAC4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide
SMILESCC(C)n1c(OC2CC(C(N)=O)N(C(O)C(CCCCCC=CC3CC3C(=O)NS(=O)(=O)C3(C)CC3)Nc3ccccc3)C2)nc2c(N)cccc21
InChIInChI=1S/C38H53N7O6S/c1-24(2)45-31-18-12-16-29(39)33(31)42-37(45)51-27-22-32(34(40)46)44(23-27)36(48)30(41-26-14-9-7-10-15-26)17-11-6-4-5-8-13-25-21-28(25)35(47)43-52(49,50)38(3)19-20-38/h7-10,12-16,18,24-25,27-28,30,32,36,41,48H,4-6,11,17,19-23,39H2,1-3H3,(H2,40,46)(H,43,47)
InChIKeyFGINZHVCCKZFQO-UHFFFAOYSA-N
MW735.95 g/mol
LogP4.45
Rot. Bonds18

About 4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide

4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide (PubChem CID 123860606) has the molecular formula C38H53N7O6S and a molecular weight of 735.95 g/mol. Its IUPAC name is 4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide
PubChem CID123860606
Molecular FormulaC38H53N7O6S
Molecular Weight735.95 g/mol
Exact Mass735.38
IUPAC Name4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide
SMILESCC(C)n1c(OC2CC(C(N)=O)N(C(O)C(CCCCCC=CC3CC3C(=O)NS(=O)(=O)C3(C)CC3)Nc3ccccc3)C2)nc2c(N)cccc21
InChIInChI=1S/C38H53N7O6S/c1-24(2)45-31-18-12-16-29(39)33(31)42-37(45)51-27-22-32(34(40)46)44(23-27)36(48)30(41-26-14-9-7-10-15-26)17-11-6-4-5-8-13-25-21-28(25)35(47)43-52(49,50)38(3)19-20-38/h7-10,12-16,18,24-25,27-28,30,32,36,41,48H,4-6,11,17,19-23,39H2,1-3H3,(H2,40,46)(H,43,47)
InChIKeyFGINZHVCCKZFQO-UHFFFAOYSA-N
XLogP4.45
TPSA194.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.95
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 123341967
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831513
(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831499
tert-butyl N-[1-[2-carbamoyl-4-(1-propan-2-yl-4-pyrazin-2-ylbenzimidazol-2-yl)oxypyrrolidin-1-yl]-9-[1-methyl-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 123828508
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831628
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 143897432
[5-carbamoyl-1-[9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 123142430
(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-[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
(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
tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
CID 123309339
7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 143897778

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide (CID 123860606) is 4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide is CC(C)n1c(OC2CC(C(N)=O)N(C(O)C(CCCCCC=CC3CC3C(=O)NS(=O)(=O)C3(C)CC3)Nc3ccccc3)C2)nc2c(N)cccc21.
What is the InChIKey of 4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide?
The InChIKey is FGINZHVCCKZFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N7O6S/c1-24(2)45-31-18-12-16-29(39)33(31)42-37(45)51-27-22-32(34(40)46)44(23-27)36(48)30(41-26-14-9-7-10-15-26)17-11-6-4-5-8-13-25-21-28(25)35(47)43-52(49,50)38(3)19-20-38/h7-10,12-16,18,24-25,27-28,30,32,36,41,48H,4-6,11,17,19-23,39H2,1-3H3,(H2,40,46)(H,43,47).
What are the key properties of 4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide?
4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide has a molecular weight of 735.95 g/mol, XLogP of 4.45, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-1-hydroxy-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123860606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).