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

C43H56N10O7 — CID 171561528

IUPACtert-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
SMILESC=Nc1cc(C=O)cc(OC)c1N(C/C=C/CNc1c(N)cc(C(N)=O)cc1OC/C=C/c1cccc(NC(=O)OC(C)(C)C)c1)CNC(=O)c1cc(C)nn1CC.CN
InChIInChI=1S/C42H51N9O7.CH5N/c1-8-51-34(19-27(2)49-51)40(54)47-26-50(38-33(45-6)21-29(25-52)22-36(38)56-7)17-10-9-16-46-37-32(43)23-30(39(44)53)24-35(37)57-18-12-14-28-13-11-15-31(20-28)48-41(55)58-42(3,4)5;1-2/h9-15,19-25,46H,6,8,16-18,26,43H2,1-5,7H3,(H2,44,53)(H,47,54)(H,48,55);2H2,1H3/b10-9+,14-12+;
InChIKeyPVQNIKQHQFRVPX-SFRBQEDQSA-N
MW824.98 g/mol
LogP5.92
Rot. Bonds19

About 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

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 (PubChem CID 171561528) has the molecular formula C43H56N10O7 and a molecular weight of 824.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171561528
Molecular FormulaC43H56N10O7
Molecular Weight824.98 g/mol
Exact Mass824.43
IUPAC Nametert-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
SMILESC=Nc1cc(C=O)cc(OC)c1N(C/C=C/CNc1c(N)cc(C(N)=O)cc1OC/C=C/c1cccc(NC(=O)OC(C)(C)C)c1)CNC(=O)c1cc(C)nn1CC.CN
InChIInChI=1S/C42H51N9O7.CH5N/c1-8-51-34(19-27(2)49-51)40(54)47-26-50(38-33(45-6)21-29(25-52)22-36(38)56-7)17-10-9-16-46-37-32(43)23-30(39(44)53)24-35(37)57-18-12-14-28-13-11-15-31(20-28)48-41(55)58-42(3,4)5;1-2/h9-15,19-25,46H,6,8,16-18,26,43H2,1-5,7H3,(H2,44,53)(H,47,54)(H,48,55);2H2,1H3/b10-9+,14-12+;
InChIKeyPVQNIKQHQFRVPX-SFRBQEDQSA-N
XLogP5.92
TPSA243.54 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 55.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 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 with MolForge

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Related Compounds

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
(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
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-[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-[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
tert-butyl N-[3-[(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-enoxy]phenyl]carbamate
CID 178003360
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]-N-methylcarbamate
CID 171430656
tert-butyl (2S)-2-[(E)-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]prop-1-enyl]pyrrolidine-1-carboxylate
CID 178003120
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Nc1cc(C=O)cc(OC)c1N(C/C=C/CNc1c(N)cc(C(N)=O)cc1OC/C=C/c1cccc(NC(=O)OC(C)(C)C)c1)CNC(=O)c1cc(C)nn1CC.CN.
What is the InChIKey of 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?
The InChIKey is PVQNIKQHQFRVPX-SFRBQEDQSA-N. The full InChI is InChI=1S/C42H51N9O7.CH5N/c1-8-51-34(19-27(2)49-51)40(54)47-26-50(38-33(45-6)21-29(25-52)22-36(38)56-7)17-10-9-16-46-37-32(43)23-30(39(44)53)24-35(37)57-18-12-14-28-13-11-15-31(20-28)48-41(55)58-42(3,4)5;1-2/h9-15,19-25,46H,6,8,16-18,26,43H2,1-5,7H3,(H2,44,53)(H,47,54)(H,48,55);2H2,1H3/b10-9+,14-12+;.
What are the key properties of 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?
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 has a molecular weight of 824.98 g/mol, XLogP of 5.92, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171561528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).