[(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

C29H42N6O7S — CID 70973515

IUPAC[(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESCN(C)S(=O)(=O)NC(=O)[C@H]1C[C@H]1/C=C\CCCCC[C@H](N)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(N)=O
InChIInChI=1S/C29H42N6O7S/c1-33(2)43(40,41)32-27(37)23-14-19(23)10-6-4-3-5-7-13-24(30)28(38)35-18-22(15-25(35)26(31)36)42-29(39)34-16-20-11-8-9-12-21(20)17-34/h6,8-12,19,22-25H,3-5,7,13-18,30H2,1-2H3,(H2,31,36)(H,32,37)/b10-6-/t19-,22-,23+,24+,25+/m1/s1
InChIKeyRZUOZWXFEHJSNN-FVILQLBJSA-N
MW618.76 g/mol
LogP0.99
Rot. Bonds13

About [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 70973515) has the molecular formula C29H42N6O7S and a molecular weight of 618.76 g/mol. Its IUPAC name is [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
PubChem CID70973515
Molecular FormulaC29H42N6O7S
Molecular Weight618.76 g/mol
Exact Mass618.28
IUPAC Name[(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESCN(C)S(=O)(=O)NC(=O)[C@H]1C[C@H]1/C=C\CCCCC[C@H](N)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(N)=O
InChIInChI=1S/C29H42N6O7S/c1-33(2)43(40,41)32-27(37)23-14-19(23)10-6-4-3-5-7-13-24(30)28(38)35-18-22(15-25(35)26(31)36)42-29(39)34-16-20-11-8-9-12-21(20)17-34/h6,8-12,19,22-25H,3-5,7,13-18,30H2,1-2H3,(H2,31,36)(H,32,37)/b10-6-/t19-,22-,23+,24+,25+/m1/s1
InChIKeyRZUOZWXFEHJSNN-FVILQLBJSA-N
XLogP0.99
TPSA185.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.76
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (CID 70973515) is [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is CN(C)S(=O)(=O)NC(=O)[C@H]1C[C@H]1/C=C\CCCCC[C@H](N)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(N)=O.
What is the InChIKey of [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is RZUOZWXFEHJSNN-FVILQLBJSA-N. The full InChI is InChI=1S/C29H42N6O7S/c1-33(2)43(40,41)32-27(37)23-14-19(23)10-6-4-3-5-7-13-24(30)28(38)35-18-22(15-25(35)26(31)36)42-29(39)34-16-20-11-8-9-12-21(20)17-34/h6,8-12,19,22-25H,3-5,7,13-18,30H2,1-2H3,(H2,31,36)(H,32,37)/b10-6-/t19-,22-,23+,24+,25+/m1/s1.
What are the key properties of [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 618.76 g/mol, XLogP of 0.99, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(Z,2S)-2-amino-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70973515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).