3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid

C49H62N16O8 — CID 178003607

IUPAC3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/C/N=C/C(=C\N)N(C)CCC(=O)O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC)c21
InChIInChI=1S/C49H62N16O8/c1-7-64-37(22-30(3)59-64)46(70)57-48-55-35-24-32(44(51)68)26-39(72-20-12-9-16-54-29-34(28-50)61(6)19-14-41(66)67)42(35)62(48)17-10-11-18-63-43-36(25-33(45(52)69)27-40(43)73-21-13-15-53-5)56-49(63)58-47(71)38-23-31(4)60-65(38)8-2/h9-12,22-29,53H,7-8,13-21,50H2,1-6H3,(H2,51,68)(H2,52,69)(H,66,67)(H,55,57,70)(H,56,58,71)/b11-10+,12-9+,34-28+,54-29+
InChIKeyYYKBHVIFPCMKMF-GXLOLKLZSA-N
MW1003.14 g/mol
LogP3.60
Rot. Bonds27

About 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid

3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid (PubChem CID 178003607) has the molecular formula C49H62N16O8 and a molecular weight of 1003.14 g/mol. Its IUPAC name is 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid
PubChem CID178003607
Molecular FormulaC49H62N16O8
Molecular Weight1003.14 g/mol
Exact Mass1002.49
IUPAC Name3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/C/N=C/C(=C\N)N(C)CCC(=O)O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC)c21
InChIInChI=1S/C49H62N16O8/c1-7-64-37(22-30(3)59-64)46(70)57-48-55-35-24-32(44(51)68)26-39(72-20-12-9-16-54-29-34(28-50)61(6)19-14-41(66)67)42(35)62(48)17-10-11-18-63-43-36(25-33(45(52)69)27-40(43)73-21-13-15-53-5)56-49(63)58-47(71)38-23-31(4)60-65(38)8-2/h9-12,22-29,53H,7-8,13-21,50H2,1-6H3,(H2,51,68)(H2,52,69)(H,66,67)(H,55,57,70)(H,56,58,71)/b11-10+,12-9+,34-28+,54-29+
InChIKeyYYKBHVIFPCMKMF-GXLOLKLZSA-N
XLogP3.60
TPSA325.07 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.14
LogP ≤ 53.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid with MolForge

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Related Compounds

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
4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
CID 171561291
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide
CID 171447060
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
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide
CID 131999927
4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
CID 155786973
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264
3-[[1-[(E)-4-[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]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid
CID 171561683
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
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
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-piperazin-1-ylbut-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane
CID 178003896
7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131999962

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid (CID 178003607) is 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/C/N=C/C(=C\N)N(C)CCC(=O)O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC)c21.
What is the InChIKey of 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid?
The InChIKey is YYKBHVIFPCMKMF-GXLOLKLZSA-N. The full InChI is InChI=1S/C49H62N16O8/c1-7-64-37(22-30(3)59-64)46(70)57-48-55-35-24-32(44(51)68)26-39(72-20-12-9-16-54-29-34(28-50)61(6)19-14-41(66)67)42(35)62(48)17-10-11-18-63-43-36(25-33(45(52)69)27-40(43)73-21-13-15-53-5)56-49(63)58-47(71)38-23-31(4)60-65(38)8-2/h9-12,22-29,53H,7-8,13-21,50H2,1-6H3,(H2,51,68)(H2,52,69)(H,66,67)(H,55,57,70)(H,56,58,71)/b11-10+,12-9+,34-28+,54-29+.
What are the key properties of 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid?
3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid has a molecular weight of 1003.14 g/mol, XLogP of 3.60, 27 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 178003607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).