4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid

C35H51N5O9S — CID 71214792

IUPAC4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCCCCCc1cccc2c1CN(C(=O)O)C2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H51N5O9S/c1-5-24-19-35(24,31(43)38-50(47,48)25-15-16-25)37-29(41)27-14-10-17-40(27)30(42)28(34(2,3)4)36-32(44)49-18-8-6-7-11-22-12-9-13-23-20-39(33(45)46)21-26(22)23/h9,12-13,24-25,27-28H,5-8,10-11,14-21H2,1-4H3,(H,36,44)(H,37,41)(H,38,43)(H,45,46)/t24-,27+,28-,35-/m1/s1
InChIKeyPWTCAMZTVNBELE-FUTDGGFISA-N
MW717.89 g/mol
LogP3.42
Rot. Bonds14

About 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid

4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 71214792) has the molecular formula C35H51N5O9S and a molecular weight of 717.89 g/mol. Its IUPAC name is 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID71214792
Molecular FormulaC35H51N5O9S
Molecular Weight717.89 g/mol
Exact Mass717.34
IUPAC Name4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCCCCCc1cccc2c1CN(C(=O)O)C2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H51N5O9S/c1-5-24-19-35(24,31(43)38-50(47,48)25-15-16-25)37-29(41)27-14-10-17-40(27)30(42)28(34(2,3)4)36-32(44)49-18-8-6-7-11-22-12-9-13-23-20-39(33(45)46)21-26(22)23/h9,12-13,24-25,27-28H,5-8,10-11,14-21H2,1-4H3,(H,36,44)(H,37,41)(H,38,43)(H,45,46)/t24-,27+,28-,35-/m1/s1
InChIKeyPWTCAMZTVNBELE-FUTDGGFISA-N
XLogP3.42
TPSA191.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.89
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid with MolForge

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Related Compounds

3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
CID 143977711
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate
CID 91017591
[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(4-phenoxyanilino)butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 25133665
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[4-(morpholine-4-carbonyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane
CID 158113410
4-[[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]benzoic acid
CID 46187308
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoro-3-isocyanoanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59319317
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 70281364
[(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-3-pyridinyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25131945
[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(cyclopropylsulfonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 53339923
N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
CID 143977865
[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methanesulfonamido)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 53339921
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-3-pyridinyl]amino]butanoyl]pyrrolidin-3-yl] 4-iodo-1,3-dihydroisoindole-2-carboxylate
CID 70890664

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid (CID 71214792) is 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCCCCCc1cccc2c1CN(C(=O)O)C2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is PWTCAMZTVNBELE-FUTDGGFISA-N. The full InChI is InChI=1S/C35H51N5O9S/c1-5-24-19-35(24,31(43)38-50(47,48)25-15-16-25)37-29(41)27-14-10-17-40(27)30(42)28(34(2,3)4)36-32(44)49-18-8-6-7-11-22-12-9-13-23-20-39(33(45)46)21-26(22)23/h9,12-13,24-25,27-28H,5-8,10-11,14-21H2,1-4H3,(H,36,44)(H,37,41)(H,38,43)(H,45,46)/t24-,27+,28-,35-/m1/s1.
What are the key properties of 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid?
4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 717.89 g/mol, XLogP of 3.42, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 71214792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).