(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde

C48H71N13O8 — CID 178003502

IUPAC(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde
SMILESC=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/CN(CNC)c1c(N=C)cc(C(N)=O)cc1OC/C=C/CNC(=O)OC(C)(C)C)CNC.CC/N=C(C=O)/C=C(/C)N.CCn1nc(C)cc1C=O
InChIInChI=1S/C34H49N9O6.C7H10N2O.C7H12N2O/c1-34(2,3)49-33(46)41-13-9-12-16-48-28-20-24(32(36)45)18-26(40-7)30(28)43(22-38-5)15-11-10-14-42(21-37-4)29-25(39-6)17-23(31(35)44)19-27(29)47-8;1-3-9-7(5-10)4-6(2)8-9;1-3-9-7(5-10)4-6(2)8/h9-12,17-20,37-38H,6-7,13-16,21-22H2,1-5,8H3,(H2,35,44)(H2,36,45)(H,41,46);4-5H,3H2,1-2H3;4-5H,3,8H2,1-2H3/b11-10+,12-9+;;6-4-,9-7-
InChIKeyMQMQMVJQSQXXMY-GJWOLZGDSA-N
MW958.18 g/mol
LogP4.77
Rot. Bonds25

About (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde

(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde (PubChem CID 178003502) has the molecular formula C48H71N13O8 and a molecular weight of 958.18 g/mol. Its IUPAC name is (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde
PubChem CID178003502
Molecular FormulaC48H71N13O8
Molecular Weight958.18 g/mol
Exact Mass957.55
IUPAC Name(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde
SMILESC=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/CN(CNC)c1c(N=C)cc(C(N)=O)cc1OC/C=C/CNC(=O)OC(C)(C)C)CNC.CC/N=C(C=O)/C=C(/C)N.CCn1nc(C)cc1C=O
InChIInChI=1S/C34H49N9O6.C7H10N2O.C7H12N2O/c1-34(2,3)49-33(46)41-13-9-12-16-48-28-20-24(32(36)45)18-26(40-7)30(28)43(22-38-5)15-11-10-14-42(21-37-4)29-25(39-6)17-23(31(35)44)19-27(29)47-8;1-3-9-7(5-10)4-6(2)8-9;1-3-9-7(5-10)4-6(2)8/h9-12,17-20,37-38H,6-7,13-16,21-22H2,1-5,8H3,(H2,35,44)(H2,36,45)(H,41,46);4-5H,3H2,1-2H3;4-5H,3,8H2,1-2H3/b11-10+,12-9+;;6-4-,9-7-
InChIKeyMQMQMVJQSQXXMY-GJWOLZGDSA-N
XLogP4.77
TPSA288.57 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.18
LogP ≤ 54.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde with MolForge

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Related Compounds

3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine
CID 178003088
tert-butyl N-[3-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]phenoxy]prop-1-enyl]phenyl]carbamate;methanamine
CID 171561528
tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate
CID 171561689
tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate
CID 178003520
tert-butyl N-[1-[3-[3-amino-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formylphenoxy]propyl]piperidin-4-yl]carbamate
CID 178003378
tert-butyl N-[(E)-1-amino-3-[(E)-4-[3-[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-(methylideneamino)-6-(3-methylsulfanylpropoxy)anilino]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]carbamate
CID 171561574
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
N-[[N-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-(methylideneamino)-6-(3-sulfanylpropoxy)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine
CID 178003767
(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine
CID 178003093
4-[2-[[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]amino]-5-carbamoyl-3-(methylideneamino)phenoxy]butanoic acid
CID 171561696
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
1-[(E)-4-[5-carbamoyl-2-(methylamino)-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]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
CID 178003222

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde?
The IUPAC name of (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde (CID 178003502) is (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde?
The canonical SMILES for (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde is C=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/CN(CNC)c1c(N=C)cc(C(N)=O)cc1OC/C=C/CNC(=O)OC(C)(C)C)CNC.CC/N=C(C=O)/C=C(/C)N.CCn1nc(C)cc1C=O.
What is the InChIKey of (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde?
The InChIKey is MQMQMVJQSQXXMY-GJWOLZGDSA-N. The full InChI is InChI=1S/C34H49N9O6.C7H10N2O.C7H12N2O/c1-34(2,3)49-33(46)41-13-9-12-16-48-28-20-24(32(36)45)18-26(40-7)30(28)43(22-38-5)15-11-10-14-42(21-37-4)29-25(39-6)17-23(31(35)44)19-27(29)47-8;1-3-9-7(5-10)4-6(2)8-9;1-3-9-7(5-10)4-6(2)8/h9-12,17-20,37-38H,6-7,13-16,21-22H2,1-5,8H3,(H2,35,44)(H2,36,45)(H,41,46);4-5H,3H2,1-2H3;4-5H,3,8H2,1-2H3/b11-10+,12-9+;;6-4-,9-7-.
What are the key properties of (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde?
(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde has a molecular weight of 958.18 g/mol, XLogP of 4.77, 25 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 178003502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).