2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid

C50H61N6O5S2+ — CID 143779343

IUPAC2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid
SMILESCNc1ccc(C(=O)NCCSSCCNC(=O)c2ccc3c(c2)C(C)(C)C(/C=C/c2ccc(N(C)CC=O)cc2)=[N+]3C)cc1C(C)(C)C/C=C/c1ccc(N(C)CC(=O)O)cc1
InChIInChI=1S/C50H60N6O5S2/c1-49(2,25-9-10-35-11-20-40(21-12-35)55(7)34-46(58)59)41-32-37(16-22-43(41)51-5)47(60)52-26-30-62-63-31-27-53-48(61)38-17-23-44-42(33-38)50(3,4)45(56(44)8)24-15-36-13-18-39(19-14-36)54(6)28-29-57/h9-24,29,32-33H,25-28,30-31,34H2,1-8H3,(H3-,51,52,53,58,59,60,61)/p+1/b10-9+
InChIKeyVWBFBBMQVYEZFO-MDZDMXLPSA-O
MW890.21 g/mol
LogP8.53
Rot. Bonds22

About 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid

2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid (PubChem CID 143779343) has the molecular formula C50H61N6O5S2+ and a molecular weight of 890.21 g/mol. Its IUPAC name is 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid
PubChem CID143779343
Molecular FormulaC50H61N6O5S2+
Molecular Weight890.21 g/mol
Exact Mass889.41
IUPAC Name2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid
SMILESCNc1ccc(C(=O)NCCSSCCNC(=O)c2ccc3c(c2)C(C)(C)C(/C=C/c2ccc(N(C)CC=O)cc2)=[N+]3C)cc1C(C)(C)C/C=C/c1ccc(N(C)CC(=O)O)cc1
InChIInChI=1S/C50H60N6O5S2/c1-49(2,25-9-10-35-11-20-40(21-12-35)55(7)34-46(58)59)41-32-37(16-22-43(41)51-5)47(60)52-26-30-62-63-31-27-53-48(61)38-17-23-44-42(33-38)50(3,4)45(56(44)8)24-15-36-13-18-39(19-14-36)54(6)28-29-57/h9-24,29,32-33H,25-28,30-31,34H2,1-8H3,(H3-,51,52,53,58,59,60,61)/p+1/b10-9+
InChIKeyVWBFBBMQVYEZFO-MDZDMXLPSA-O
XLogP8.53
TPSA134.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.21
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid with MolForge

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Related Compounds

2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 45489366
2-[2-[4-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-N-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]phenyl]anilino]phenyl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 101240062
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium
CID 143779309
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59595218
2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid
CID 90084578
N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide
CID 89199903
2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide
CID 156902463

Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid?
The IUPAC name of 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid (CID 143779343) is 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid?
The canonical SMILES for 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid is CNc1ccc(C(=O)NCCSSCCNC(=O)c2ccc3c(c2)C(C)(C)C(/C=C/c2ccc(N(C)CC=O)cc2)=[N+]3C)cc1C(C)(C)C/C=C/c1ccc(N(C)CC(=O)O)cc1.
What is the InChIKey of 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid?
The InChIKey is VWBFBBMQVYEZFO-MDZDMXLPSA-O. The full InChI is InChI=1S/C50H60N6O5S2/c1-49(2,25-9-10-35-11-20-40(21-12-35)55(7)34-46(58)59)41-32-37(16-22-43(41)51-5)47(60)52-26-30-62-63-31-27-53-48(61)38-17-23-44-42(33-38)50(3,4)45(56(44)8)24-15-36-13-18-39(19-14-36)54(6)28-29-57/h9-24,29,32-33H,25-28,30-31,34H2,1-8H3,(H3-,51,52,53,58,59,60,61)/p+1/b10-9+.
What are the key properties of 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid?
2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid has a molecular weight of 890.21 g/mol, XLogP of 8.53, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-[(E)-4-methyl-4-[2-(methylamino)-5-[2-[2-[[1,3,3-trimethyl-2-[(E)-2-[4-[methyl(2-oxoethyl)amino]phenyl]ethenyl]indol-1-ium-5-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]phenyl]pent-1-enyl]anilino]acetic acid is sourced from PubChem (CID 143779343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).