acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one

C36H56FN5O10S — CID 143443382

IUPACacetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one
SMILESC#C.C[C@@H]1CCCN1C(=O)CCCCCC/C=C\CNCO.NC(=O)CCCC(=O)O.O=C(O)N1Cc2cccc(F)c2C1.O=CNS(=O)(=O)C1CC1
InChIInChI=1S/C16H30N2O2.C9H8FNO2.C5H9NO3.C4H7NO3S.C2H2/c1-15-10-9-13-18(15)16(20)11-7-5-3-2-4-6-8-12-17-14-19;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;6-4(7)2-1-3-5(8)9;6-3-5-9(7,8)4-1-2-4;1-2/h6,8,15,17,19H,2-5,7,9-14H2,1H3;1-3H,4-5H2,(H,12,13);1-3H2,(H2,6,7)(H,8,9);3-4H,1-2H2,(H,5,6);1-2H/b8-6-;;;;/t15-;;;;/m1..../s1
InChIKeyWFSBCDKTBNOAIK-COQUFXQUSA-N
MW769.93 g/mol
LogP3.45
Rot. Bonds17

About acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one

acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one (PubChem CID 143443382) has the molecular formula C36H56FN5O10S and a molecular weight of 769.93 g/mol. Its IUPAC name is acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one.

Molecular Properties

Compound Nameacetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one
PubChem CID143443382
Molecular FormulaC36H56FN5O10S
Molecular Weight769.93 g/mol
Exact Mass769.37
IUPAC Nameacetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one
SMILESC#C.C[C@@H]1CCCN1C(=O)CCCCCC/C=C\CNCO.NC(=O)CCCC(=O)O.O=C(O)N1Cc2cccc(F)c2C1.O=CNS(=O)(=O)C1CC1
InChIInChI=1S/C16H30N2O2.C9H8FNO2.C5H9NO3.C4H7NO3S.C2H2/c1-15-10-9-13-18(15)16(20)11-7-5-3-2-4-6-8-12-17-14-19;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;6-4(7)2-1-3-5(8)9;6-3-5-9(7,8)4-1-2-4;1-2/h6,8,15,17,19H,2-5,7,9-14H2,1H3;1-3H,4-5H2,(H,12,13);1-3H2,(H2,6,7)(H,8,9);3-4H,1-2H2,(H,5,6);1-2H/b8-6-;;;;/t15-;;;;/m1..../s1
InChIKeyWFSBCDKTBNOAIK-COQUFXQUSA-N
XLogP3.45
TPSA236.74 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.93
LogP ≤ 53.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one with MolForge

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Related Compounds

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
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
ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one
CID 163226216
[(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89180130
[(3R,5S)-1-[(Z,2S)-2-(benzylamino)dec-8-enoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70995438
[(3R,5S)-1-[(Z,2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831603
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
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
5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxopentanoic acid
CID 11390539
ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide
CID 143402766
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(Z,2S)-2-[(3-methoxyphenyl)methylamino]dec-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70995428
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

Frequently Asked Questions

What is the IUPAC name of acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one?
The IUPAC name of acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one (CID 143443382) is acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one.
What is the SMILES notation for acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one?
The canonical SMILES for acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one is C#C.C[C@@H]1CCCN1C(=O)CCCCCC/C=C\CNCO.NC(=O)CCCC(=O)O.O=C(O)N1Cc2cccc(F)c2C1.O=CNS(=O)(=O)C1CC1.
What is the InChIKey of acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one?
The InChIKey is WFSBCDKTBNOAIK-COQUFXQUSA-N. The full InChI is InChI=1S/C16H30N2O2.C9H8FNO2.C5H9NO3.C4H7NO3S.C2H2/c1-15-10-9-13-18(15)16(20)11-7-5-3-2-4-6-8-12-17-14-19;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;6-4(7)2-1-3-5(8)9;6-3-5-9(7,8)4-1-2-4;1-2/h6,8,15,17,19H,2-5,7,9-14H2,1H3;1-3H,4-5H2,(H,12,13);1-3H2,(H2,6,7)(H,8,9);3-4H,1-2H2,(H,5,6);1-2H/b8-6-;;;;/t15-;;;;/m1..../s1.
What are the key properties of acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one?
acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one has a molecular weight of 769.93 g/mol, XLogP of 3.45, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one is sourced from PubChem (CID 143443382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).