tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate

C52H71N15O11 — CID 176944633

IUPACtert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate
SMILESCC/N=C(C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2c(NC(=O)OC(C)(C)C)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21)\C(NC(=O)OC(C)(C)C)=C(\C)N
InChIInChI=1S/C52H71N15O11/c1-12-56-39(37(29(3)53)59-49(72)77-51(5,6)7)45(70)61-47-58-34-26-32(44(55)69)28-36(76-22-16-17-64-20-23-75-24-21-64)41(34)66(47)19-15-14-18-65-40-33(25-31(43(54)68)27-35(40)74-11)57-48(65)62-46(71)42-38(30(4)63-67(42)13-2)60-50(73)78-52(8,9)10/h14-15,25-28H,12-13,16-24,53H2,1-11H3,(H2,54,68)(H2,55,69)(H,59,72)(H,60,73)(H,57,62,71)(H,58,61,70)/b15-14+,37-29+,56-39+
InChIKeySHPXRTXRLISILB-KVQRVEJZSA-N
MW1082.23 g/mol
LogP5.19
Rot. Bonds21

About tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate

tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate (PubChem CID 176944633) has the molecular formula C52H71N15O11 and a molecular weight of 1082.23 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate
PubChem CID176944633
Molecular FormulaC52H71N15O11
Molecular Weight1082.23 g/mol
Exact Mass1081.55
IUPAC Nametert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate
SMILESCC/N=C(C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2c(NC(=O)OC(C)(C)C)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21)\C(NC(=O)OC(C)(C)C)=C(\C)N
InChIInChI=1S/C52H71N15O11/c1-12-56-39(37(29(3)53)59-49(72)77-51(5,6)7)45(70)61-47-58-34-26-32(44(55)69)28-36(76-22-16-17-64-20-23-75-24-21-64)41(34)66(47)19-15-14-18-65-40-33(25-31(43(54)68)27-35(40)74-11)57-48(65)62-46(71)42-38(30(4)63-67(42)13-2)60-50(73)78-52(8,9)10/h14-15,25-28H,12-13,16-24,53H2,1-11H3,(H2,54,68)(H2,55,69)(H,59,72)(H,60,73)(H,57,62,71)(H,58,61,70)/b15-14+,37-29+,56-39+
InChIKeySHPXRTXRLISILB-KVQRVEJZSA-N
XLogP5.19
TPSA343.81 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001082.23
LogP ≤ 55.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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 tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate with MolForge

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Related Compounds

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 176944568
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid
CID 165011384
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide
CID 166139103
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
CID 164738884
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide
CID 170571360
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
tert-butyl 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-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate
CID 167084969
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-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175827805
N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 178131432
1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide
CID 176944451
1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 176944450

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate (CID 176944633) is tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate is CC/N=C(C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2c(NC(=O)OC(C)(C)C)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21)\C(NC(=O)OC(C)(C)C)=C(\C)N.
What is the InChIKey of tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate?
The InChIKey is SHPXRTXRLISILB-KVQRVEJZSA-N. The full InChI is InChI=1S/C52H71N15O11/c1-12-56-39(37(29(3)53)59-49(72)77-51(5,6)7)45(70)61-47-58-34-26-32(44(55)69)28-36(76-22-16-17-64-20-23-75-24-21-64)41(34)66(47)19-15-14-18-65-40-33(25-31(43(54)68)27-35(40)74-11)57-48(65)62-46(71)42-38(30(4)63-67(42)13-2)60-50(73)78-52(8,9)10/h14-15,25-28H,12-13,16-24,53H2,1-11H3,(H2,54,68)(H2,55,69)(H,59,72)(H,60,73)(H,57,62,71)(H,58,61,70)/b15-14+,37-29+,56-39+.
What are the key properties of tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate?
tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate has a molecular weight of 1082.23 g/mol, XLogP of 5.19, 21 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-amino-5-[[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[[1-ethyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carbonyl]amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]amino]-4-ethylimino-5-oxopent-2-en-3-yl]carbamate is sourced from PubChem (CID 176944633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).