1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane

C55H78N12O10S — CID 170571062

IUPAC1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane
SMILESCC.CC.CC.CC.CCc1oc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CCN3C(=O)CC(S)C3=O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIInChI=1S/C47H54N12O10S.4C2H6/c1-7-33-29(19-26(4)69-33)43(64)52-46-51-31-21-28(42(49)63)23-35(68-17-11-13-55(5)37(60)12-16-56-38(61)24-36(70)45(56)66)40(31)58(46)15-10-9-14-57-39-30(20-27(41(48)62)22-34(39)67-6)50-47(57)53-44(65)32-18-25(3)54-59(32)8-2;4*1-2/h9-10,18-23,36,70H,7-8,11-17,24H2,1-6H3,(H2,48,62)(H2,49,63)(H,50,53,65)(H,51,52,64);4*1-2H3/b10-9+;;;;
InChIKeyPQLXRXIEHOHDAT-GWIKJDHCSA-N
MW1099.37 g/mol
LogP8.12
Rot. Bonds21

About 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane

1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane (PubChem CID 170571062) has the molecular formula C55H78N12O10S and a molecular weight of 1099.37 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane.

Molecular Properties

Compound Name1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane
PubChem CID170571062
Molecular FormulaC55H78N12O10S
Molecular Weight1099.37 g/mol
Exact Mass1098.57
IUPAC Name1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane
SMILESCC.CC.CC.CC.CCc1oc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CCN3C(=O)CC(S)C3=O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIInChI=1S/C47H54N12O10S.4C2H6/c1-7-33-29(19-26(4)69-33)43(64)52-46-51-31-21-28(42(49)63)23-35(68-17-11-13-55(5)37(60)12-16-56-38(61)24-36(70)45(56)66)40(31)58(46)15-10-9-14-57-39-30(20-27(41(48)62)22-34(39)67-6)50-47(57)53-44(65)32-18-25(3)54-59(32)8-2;4*1-2/h9-10,18-23,36,70H,7-8,11-17,24H2,1-6H3,(H2,48,62)(H2,49,63)(H,50,53,65)(H,51,52,64);4*1-2H3/b10-9+;;;;
InChIKeyPQLXRXIEHOHDAT-GWIKJDHCSA-N
XLogP8.12
TPSA287.13 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.37
LogP ≤ 58.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid
CID 164587851
1-[(E)-4-[7-[3-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid
CID 164587888
1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide
CID 167472572
methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate
CID 171430705
1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171430653
1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 170571030
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
CID 169223675
8-[4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid
CID 170007470
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 170571215
7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 164587869
1-[(E)-4-[7-[3-(3-aminopropanoylamino)propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 167379883

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane?
The IUPAC name of 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane (CID 170571062) is 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane.
What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane?
The canonical SMILES for 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane is CC.CC.CC.CC.CCc1oc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CCN3C(=O)CC(S)C3=O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane?
The InChIKey is PQLXRXIEHOHDAT-GWIKJDHCSA-N. The full InChI is InChI=1S/C47H54N12O10S.4C2H6/c1-7-33-29(19-26(4)69-33)43(64)52-46-51-31-21-28(42(49)63)23-35(68-17-11-13-55(5)37(60)12-16-56-38(61)24-36(70)45(56)66)40(31)58(46)15-10-9-14-57-39-30(20-27(41(48)62)22-34(39)67-6)50-47(57)53-44(65)32-18-25(3)54-59(32)8-2;4*1-2/h9-10,18-23,36,70H,7-8,11-17,24H2,1-6H3,(H2,48,62)(H2,49,63)(H,50,53,65)(H,51,52,64);4*1-2H3/b10-9+;;;;.
What are the key properties of 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane?
1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane has a molecular weight of 1099.37 g/mol, XLogP of 8.12, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylfuran-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane is sourced from PubChem (CID 170571062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).