3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid

C36H39N7O5S — CID 171649452

IUPAC3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](OCc2cccc(C(=O)O)c2)C[C@H]1C(=S)N(C)C
InChIInChI=1S/C36H39N7O5S/c1-22-14-24(33(44)42-19-27-18-38-41(4)32(27)39-29-10-5-6-11-30(29)42)12-13-26(22)17-37-36(47)43-20-28(16-31(43)34(49)40(2)3)48-21-23-8-7-9-25(15-23)35(45)46/h5-15,18,28,31,39H,16-17,19-21H2,1-4H3,(H,37,47)(H,45,46)/t28-,31+/m1/s1
InChIKeyJLNRHDGSULJGBL-MVSFAKPFSA-N
MW681.82 g/mol
LogP5.09
Rot. Bonds8

About 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid

3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid (PubChem CID 171649452) has the molecular formula C36H39N7O5S and a molecular weight of 681.82 g/mol. Its IUPAC name is 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid
PubChem CID171649452
Molecular FormulaC36H39N7O5S
Molecular Weight681.82 g/mol
Exact Mass681.27
IUPAC Name3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](OCc2cccc(C(=O)O)c2)C[C@H]1C(=S)N(C)C
InChIInChI=1S/C36H39N7O5S/c1-22-14-24(33(44)42-19-27-18-38-41(4)32(27)39-29-10-5-6-11-30(29)42)12-13-26(22)17-37-36(47)43-20-28(16-31(43)34(49)40(2)3)48-21-23-8-7-9-25(15-23)35(45)46/h5-15,18,28,31,39H,16-17,19-21H2,1-4H3,(H,37,47)(H,45,46)/t28-,31+/m1/s1
InChIKeyJLNRHDGSULJGBL-MVSFAKPFSA-N
XLogP5.09
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

(2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 171649362
CID 156588583
CID 156588583
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl benzoate
CID 135475402
2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide
CID 135546556
4-(2-aminoethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135532918
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate
CID 135474476
1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736052
4-(1H-imidazol-2-ylmethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135514652
CID 172735905
CID 172735905
1-[4-(cyclohexylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736060
4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135475348
(3-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293848

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid (CID 171649452) is 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid is Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](OCc2cccc(C(=O)O)c2)C[C@H]1C(=S)N(C)C.
What is the InChIKey of 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid?
The InChIKey is JLNRHDGSULJGBL-MVSFAKPFSA-N. The full InChI is InChI=1S/C36H39N7O5S/c1-22-14-24(33(44)42-19-27-18-38-41(4)32(27)39-29-10-5-6-11-30(29)42)12-13-26(22)17-37-36(47)43-20-28(16-31(43)34(49)40(2)3)48-21-23-8-7-9-25(15-23)35(45)46/h5-15,18,28,31,39H,16-17,19-21H2,1-4H3,(H,37,47)(H,45,46)/t28-,31+/m1/s1.
What are the key properties of 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid?
3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid has a molecular weight of 681.82 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 171649452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).