2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C36H53FN4O7 — CID 143688999

IUPAC2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=CC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)NCC(C)(C)C)C1CCCCC1)C(=O)O.COC(=O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C26H43N3O5.C10H10FNO2/c1-6-17(2)22(25(33)34)28-23(31)20-13-10-14-29(20)24(32)19(18-11-8-7-9-12-18)15-21(30)27-16-26(3,4)5;1-14-10(13)12-5-7-3-2-4-9(11)8(7)6-12/h6,17-20,22H,1,7-16H2,2-5H3,(H,27,30)(H,28,31)(H,33,34);2-4H,5-6H2,1H3
InChIKeyFUZDXIDBFNLMQC-UHFFFAOYSA-N
MW672.84 g/mol
LogP5.03
Rot. Bonds10

About 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate

2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 143688999) has the molecular formula C36H53FN4O7 and a molecular weight of 672.84 g/mol. Its IUPAC name is 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID143688999
Molecular FormulaC36H53FN4O7
Molecular Weight672.84 g/mol
Exact Mass672.39
IUPAC Name2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=CC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)NCC(C)(C)C)C1CCCCC1)C(=O)O.COC(=O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C26H43N3O5.C10H10FNO2/c1-6-17(2)22(25(33)34)28-23(31)20-13-10-14-29(20)24(32)19(18-11-8-7-9-12-18)15-21(30)27-16-26(3,4)5;1-14-10(13)12-5-7-3-2-4-9(11)8(7)6-12/h6,17-20,22H,1,7-16H2,2-5H3,(H,27,30)(H,28,31)(H,33,34);2-4H,5-6H2,1H3
InChIKeyFUZDXIDBFNLMQC-UHFFFAOYSA-N
XLogP5.03
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.84
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid
CID 143689006
1-[4-(tert-butylamino)-4-oxobutanoyl]-N-[1-(cyclopropylsulfanylamino)-3-methyl-1-oxopent-4-en-2-yl]pyrrolidine-2-carboxamide;cyclohexane;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
CID 143688992
[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid
CID 143688942
ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143812546
(1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 143688959
[(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 24987894
tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen
CID 143826718
(2S,4R)-1-[(3S)-3-[1-(tert-butylamino)ethenylamino]-3-cyclohexyl-2-oxopropyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 163475217
tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde
CID 143680726
1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 58208737
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68799027

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 143688999) is 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)NCC(C)(C)C)C1CCCCC1)C(=O)O.COC(=O)N1Cc2cccc(F)c2C1.
What is the InChIKey of 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FUZDXIDBFNLMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5.C10H10FNO2/c1-6-17(2)22(25(33)34)28-23(31)20-13-10-14-29(20)24(32)19(18-11-8-7-9-12-18)15-21(30)27-16-26(3,4)5;1-14-10(13)12-5-7-3-2-4-9(11)8(7)6-12/h6,17-20,22H,1,7-16H2,2-5H3,(H,27,30)(H,28,31)(H,33,34);2-4H,5-6H2,1H3.
What are the key properties of 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 672.84 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 143688999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).