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

C36H42N6O7 — CID 178003360

IUPACtert-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
SMILESCNc1nc2cc(C=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C=O)cc1OC/C=C/COc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H42N6O7/c1-36(2,3)49-35(45)40-26-11-10-12-27(21-26)47-15-8-9-16-48-30-19-24(22-43)17-28(37)32(30)39-13-6-7-14-42-33-29(41-34(42)38-4)18-25(23-44)20-31(33)46-5/h6-12,17-23,39H,13-16,37H2,1-5H3,(H,38,41)(H,40,45)/b7-6+,9-8+
InChIKeyFLGRLYRSDDNJHO-BLHCBFLLSA-N
MW670.77 g/mol
LogP6.32
Rot. Bonds16

About 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

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 (PubChem CID 178003360) has the molecular formula C36H42N6O7 and a molecular weight of 670.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178003360
Molecular FormulaC36H42N6O7
Molecular Weight670.77 g/mol
Exact Mass670.31
IUPAC Nametert-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
SMILESCNc1nc2cc(C=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C=O)cc1OC/C=C/COc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H42N6O7/c1-36(2,3)49-35(45)40-26-11-10-12-27(21-26)47-15-8-9-16-48-30-19-24(22-43)17-28(37)32(30)39-13-6-7-14-42-33-29(41-34(42)38-4)18-25(23-44)20-31(33)46-5/h6-12,17-23,39H,13-16,37H2,1-5H3,(H,38,41)(H,40,45)/b7-6+,9-8+
InChIKeyFLGRLYRSDDNJHO-BLHCBFLLSA-N
XLogP6.32
TPSA168.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(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
(Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine
CID 171561362
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)-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-[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
1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine
CID 170571195
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide
CID 131999927
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
CID 118956788
tert-butyl N-[3-[(5-amino-2-pyridinyl)oxy]phenyl]carbamate
CID 57387079
tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate
CID 178003260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc2cc(C=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C=O)cc1OC/C=C/COc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is FLGRLYRSDDNJHO-BLHCBFLLSA-N. The full InChI is InChI=1S/C36H42N6O7/c1-36(2,3)49-35(45)40-26-11-10-12-27(21-26)47-15-8-9-16-48-30-19-24(22-43)17-28(37)32(30)39-13-6-7-14-42-33-29(41-34(42)38-4)18-25(23-44)20-31(33)46-5/h6-12,17-23,39H,13-16,37H2,1-5H3,(H,38,41)(H,40,45)/b7-6+,9-8+.
What are the key properties of 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?
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 has a molecular weight of 670.77 g/mol, XLogP of 6.32, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178003360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).