tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate

C47H58N16O8 — CID 171561347

IUPACtert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate
SMILESCC/N=C(/C=C(/C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/Cn3ncc(CNC(=O)OC(C)(C)C)n3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIInChI=1S/C47H58N16O8/c1-9-51-34(19-27(3)48)42(66)56-44-55-33-22-30(41(50)65)24-37(70-18-14-13-17-63-53-26-31(59-63)25-52-46(68)71-47(5,6)7)39(33)61(44)16-12-11-15-60-38-32(21-29(40(49)64)23-36(38)69-8)54-45(60)57-43(67)35-20-28(4)58-62(35)10-2/h11-14,19-24,26H,9-10,15-18,25,48H2,1-8H3,(H2,49,64)(H2,50,65)(H,52,68)(H,54,57,67)(H,55,56,66)/b12-11+,14-13+,27-19-,51-34-
InChIKeyOMURKCWEPOSJFX-KIVOCBHVSA-N
MW975.08 g/mol
LogP4.14
Rot. Bonds21

About tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate

tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate (PubChem CID 171561347) has the molecular formula C47H58N16O8 and a molecular weight of 975.08 g/mol. Its IUPAC name is tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate
PubChem CID171561347
Molecular FormulaC47H58N16O8
Molecular Weight975.08 g/mol
Exact Mass974.46
IUPAC Nametert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate
SMILESCC/N=C(/C=C(/C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/Cn3ncc(CNC(=O)OC(C)(C)C)n3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIInChI=1S/C47H58N16O8/c1-9-51-34(19-27(3)48)42(66)56-44-55-33-22-30(41(50)65)24-37(70-18-14-13-17-63-53-26-31(59-63)25-52-46(68)71-47(5,6)7)39(33)61(44)16-12-11-15-60-38-32(21-29(40(49)64)23-36(38)69-8)54-45(60)57-43(67)35-20-28(4)58-62(35)10-2/h11-14,19-24,26H,9-10,15-18,25,48H2,1-8H3,(H2,49,64)(H2,50,65)(H,52,68)(H,54,57,67)(H,55,56,66)/b12-11+,14-13+,27-19-,51-34-
InChIKeyOMURKCWEPOSJFX-KIVOCBHVSA-N
XLogP4.14
TPSA323.72 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.08
LogP ≤ 54.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate with MolForge

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Related Compounds

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 178003919
2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(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]-7-methoxybenzimidazole-5-carboxamide;ethane
CID 178003787
1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 178003866
2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 178003604
2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 178003809
1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine
CID 171561705
1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171561634
1-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171561431
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-[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
tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]carbamate
CID 164588020
N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
CID 171561637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate (CID 171561347) is tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate is CC/N=C(/C=C(/C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/Cn3ncc(CNC(=O)OC(C)(C)C)n3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.
What is the InChIKey of tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate?
The InChIKey is OMURKCWEPOSJFX-KIVOCBHVSA-N. The full InChI is InChI=1S/C47H58N16O8/c1-9-51-34(19-27(3)48)42(66)56-44-55-33-22-30(41(50)65)24-37(70-18-14-13-17-63-53-26-31(59-63)25-52-46(68)71-47(5,6)7)39(33)61(44)16-12-11-15-60-38-32(21-29(40(49)64)23-36(38)69-8)54-45(60)57-43(67)35-20-28(4)58-62(35)10-2/h11-14,19-24,26H,9-10,15-18,25,48H2,1-8H3,(H2,49,64)(H2,50,65)(H,52,68)(H,54,57,67)(H,55,56,66)/b12-11+,14-13+,27-19-,51-34-.
What are the key properties of tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate?
tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate has a molecular weight of 975.08 g/mol, XLogP of 4.14, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 171561347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).