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

C35H52N8O6 — CID 178003378

IUPACtert-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
SMILESC=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/CNc1c(N)cc(C=O)cc1OCCCN1CCC(NC(=O)OC(C)(C)C)CC1)CNC
InChIInChI=1S/C35H52N8O6/c1-35(2,3)49-34(46)41-26-10-15-42(16-11-26)13-9-17-48-29-19-24(22-44)18-27(36)31(29)40-12-7-8-14-43(23-38-4)32-28(39-5)20-25(33(37)45)21-30(32)47-6/h7-8,18-22,26,38,40H,5,9-17,23,36H2,1-4,6H3,(H2,37,45)(H,41,46)/b8-7+
InChIKeyNKLPSTRWUDBJOW-BQYQJAHWSA-N
MW680.85 g/mol
LogP3.93
Rot. Bonds18

About 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

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 (PubChem CID 178003378) has the molecular formula C35H52N8O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178003378
Molecular FormulaC35H52N8O6
Molecular Weight680.85 g/mol
Exact Mass680.40
IUPAC Nametert-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
SMILESC=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/CNc1c(N)cc(C=O)cc1OCCCN1CCC(NC(=O)OC(C)(C)C)CC1)CNC
InChIInChI=1S/C35H52N8O6/c1-35(2,3)49-34(46)41-26-10-15-42(16-11-26)13-9-17-48-29-19-24(22-44)18-27(36)31(29)40-12-7-8-14-43(23-38-4)32-28(39-5)20-25(33(37)45)21-30(32)47-6/h7-8,18-22,26,38,40H,5,9-17,23,36H2,1-4,6H3,(H2,37,45)(H,41,46)/b8-7+
InChIKeyNKLPSTRWUDBJOW-BQYQJAHWSA-N
XLogP3.93
TPSA185.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
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
(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
tert-butyl 4-[3-[3-amino-2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoylphenoxy]propyl]piperazine-1-carboxylate
CID 170983995
tert-butyl N-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]carbamate
CID 171491758
tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771208
tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 158787705
tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate
CID 176638323
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
3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide
CID 172842329
4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
CID 131986627
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/CNc1c(N)cc(C=O)cc1OCCCN1CCC(NC(=O)OC(C)(C)C)CC1)CNC.
What is the InChIKey of 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?
The InChIKey is NKLPSTRWUDBJOW-BQYQJAHWSA-N. The full InChI is InChI=1S/C35H52N8O6/c1-35(2,3)49-34(46)41-26-10-15-42(16-11-26)13-9-17-48-29-19-24(22-44)18-27(36)31(29)40-12-7-8-14-43(23-38-4)32-28(39-5)20-25(33(37)45)21-30(32)47-6/h7-8,18-22,26,38,40H,5,9-17,23,36H2,1-4,6H3,(H2,37,45)(H,41,46)/b8-7+.
What are the key properties of 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?
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 has a molecular weight of 680.85 g/mol, XLogP of 3.93, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178003378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).