(E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide

C56H70F2N10O9 — CID 167653642

IUPAC(E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide
SMILESCN(C)C/C=C/C(=O)O.CN[C@@H](C)C(=O)CCCNC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cc1c(C(=O)NCCCC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C28H34FN5O4.C22H25FN4O3.C6H11NO2/c1-17-22(16-31-24(17)15-21-20-14-19(29)10-11-23(20)32-28(21)38)27(37)30-12-6-8-25(35)18(2)34(5)26(36)9-7-13-33(3)4;1-12-17(21(29)25-8-4-5-20(28)13(2)24-3)11-26-19(12)10-16-15-9-14(23)6-7-18(15)27-22(16)30;1-7(2)5-3-4-6(8)9/h7,9-11,14-16,18,31H,6,8,12-13H2,1-5H3,(H,30,37)(H,32,38);6-7,9-11,13,24,26H,4-5,8H2,1-3H3,(H,25,29)(H,27,30);3-4H,5H2,1-2H3,(H,8,9)/b9-7+,21-15-;16-10-;4-3+/t18-;13-;/m00./s1
InChIKeyQXZBYCCLRHFCBU-SDFYKLKWSA-N
MW1065.23 g/mol
LogP5.83
Rot. Bonds22

About (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide

(E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide (PubChem CID 167653642) has the molecular formula C56H70F2N10O9 and a molecular weight of 1065.23 g/mol. Its IUPAC name is (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide
PubChem CID167653642
Molecular FormulaC56H70F2N10O9
Molecular Weight1065.23 g/mol
Exact Mass1064.53
IUPAC Name(E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide
SMILESCN(C)C/C=C/C(=O)O.CN[C@@H](C)C(=O)CCCNC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cc1c(C(=O)NCCCC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C28H34FN5O4.C22H25FN4O3.C6H11NO2/c1-17-22(16-31-24(17)15-21-20-14-19(29)10-11-23(20)32-28(21)38)27(37)30-12-6-8-25(35)18(2)34(5)26(36)9-7-13-33(3)4;1-12-17(21(29)25-8-4-5-20(28)13(2)24-3)11-26-19(12)10-16-15-9-14(23)6-7-18(15)27-22(16)30;1-7(2)5-3-4-6(8)9/h7,9-11,14-16,18,31H,6,8,12-13H2,1-5H3,(H,30,37)(H,32,38);6-7,9-11,13,24,26H,4-5,8H2,1-3H3,(H,25,29)(H,27,30);3-4H,5H2,1-2H3,(H,8,9)/b9-7+,21-15-;16-10-;4-3+/t18-;13-;/m00./s1
InChIKeyQXZBYCCLRHFCBU-SDFYKLKWSA-N
XLogP5.83
TPSA258.24 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001065.23
LogP ≤ 55.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
CID 155589687
N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
CID 175718697
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
CID 76751725
N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone
CID 167600098
N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143431805
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139
N-[(3S)-4-(dimethylamino)-3-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91458285
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxybutyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143059254
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(1-hydroxyethyl)-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
CID 59069520
N-(3-amino-3-oxopropyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 71035266
(2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 11992287
N-[2-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide (CID 167653642) is (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide is CN(C)C/C=C/C(=O)O.CN[C@@H](C)C(=O)CCCNC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cc1c(C(=O)NCCCC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.
What is the InChIKey of (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide?
The InChIKey is QXZBYCCLRHFCBU-SDFYKLKWSA-N. The full InChI is InChI=1S/C28H34FN5O4.C22H25FN4O3.C6H11NO2/c1-17-22(16-31-24(17)15-21-20-14-19(29)10-11-23(20)32-28(21)38)27(37)30-12-6-8-25(35)18(2)34(5)26(36)9-7-13-33(3)4;1-12-17(21(29)25-8-4-5-20(28)13(2)24-3)11-26-19(12)10-16-15-9-14(23)6-7-18(15)27-22(16)30;1-7(2)5-3-4-6(8)9/h7,9-11,14-16,18,31H,6,8,12-13H2,1-5H3,(H,30,37)(H,32,38);6-7,9-11,13,24,26H,4-5,8H2,1-3H3,(H,25,29)(H,27,30);3-4H,5H2,1-2H3,(H,8,9)/b9-7+,21-15-;16-10-;4-3+/t18-;13-;/m00./s1.
What are the key properties of (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide?
(E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide has a molecular weight of 1065.23 g/mol, XLogP of 5.83, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 167653642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).