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

C37H56FN5O6S — CID 143688992

IUPAC1-[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
SMILESC1CCCCC1.C=CC(C)C(NC(=O)C1CCCN1C(=O)CCC(=O)NC(C)(C)C)C(=O)NSC1CC1.O=C(O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C22H36N4O4S.C9H8FNO2.C6H12/c1-6-14(2)19(21(30)25-31-15-9-10-15)23-20(29)16-8-7-13-26(16)18(28)12-11-17(27)24-22(3,4)5;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;1-2-4-6-5-3-1/h6,14-16,19H,1,7-13H2,2-5H3,(H,23,29)(H,24,27)(H,25,30);1-3H,4-5H2,(H,12,13);1-6H2
InChIKeyUBCVBZDVFJIGMC-UHFFFAOYSA-N
MW717.95 g/mol
LogP6.07
Rot. Bonds10

About 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

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 (PubChem CID 143688992) has the molecular formula C37H56FN5O6S and a molecular weight of 717.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID143688992
Molecular FormulaC37H56FN5O6S
Molecular Weight717.95 g/mol
Exact Mass717.39
IUPAC Name1-[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
SMILESC1CCCCC1.C=CC(C)C(NC(=O)C1CCCN1C(=O)CCC(=O)NC(C)(C)C)C(=O)NSC1CC1.O=C(O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C22H36N4O4S.C9H8FNO2.C6H12/c1-6-14(2)19(21(30)25-31-15-9-10-15)23-20(29)16-8-7-13-26(16)18(28)12-11-17(27)24-22(3,4)5;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;1-2-4-6-5-3-1/h6,14-16,19H,1,7-13H2,2-5H3,(H,23,29)(H,24,27)(H,25,30);1-3H,4-5H2,(H,12,13);1-6H2
InChIKeyUBCVBZDVFJIGMC-UHFFFAOYSA-N
XLogP6.07
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.95
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid
CID 143689006
(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
cyclohexane;N-[(3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;7-(5-methoxyhexyl)-2H-isoquinolin-1-one
CID 143403873
[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
tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde
CID 143680726
(2R)-N-benzylpyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;propane;trans-methyl (1R,2S)-2-ethenyl-1-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 143897379
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
(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
1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
CID 143897463
(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 173398428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCCCC1.C=CC(C)C(NC(=O)C1CCCN1C(=O)CCC(=O)NC(C)(C)C)C(=O)NSC1CC1.O=C(O)N1Cc2cccc(F)c2C1.
What is the InChIKey of 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?
The InChIKey is UBCVBZDVFJIGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4S.C9H8FNO2.C6H12/c1-6-14(2)19(21(30)25-31-15-9-10-15)23-20(29)16-8-7-13-26(16)18(28)12-11-17(27)24-22(3,4)5;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;1-2-4-6-5-3-1/h6,14-16,19H,1,7-13H2,2-5H3,(H,23,29)(H,24,27)(H,25,30);1-3H,4-5H2,(H,12,13);1-6H2.
What are the key properties of 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?
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 has a molecular weight of 717.95 g/mol, XLogP of 6.07, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143688992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).