tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate

C29H34BrN3O7 — CID 23560808

IUPACtert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCOC(=O)/C(=C\C1CCCN(C(=O)OC(C)(C)C)C1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C29H34BrN3O7/c1-29(2,3)40-28(38)33-12-6-8-19(17-33)14-24(27(37)39-4)32-26(36)22-11-10-20(15-23(22)30)25(35)31-16-18-7-5-9-21(34)13-18/h5,7,9-11,13-15,19,34H,6,8,12,16-17H2,1-4H3,(H,31,35)(H,32,36)/b24-14+
InChIKeyFBEQITBGVSNJHG-ZVHZXABRSA-N
MW616.51 g/mol
LogP4.52
Rot. Bonds7

About tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate

tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 23560808) has the molecular formula C29H34BrN3O7 and a molecular weight of 616.51 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID23560808
Molecular FormulaC29H34BrN3O7
Molecular Weight616.51 g/mol
Exact Mass615.16
IUPAC Nametert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCOC(=O)/C(=C\C1CCCN(C(=O)OC(C)(C)C)C1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C29H34BrN3O7/c1-29(2,3)40-28(38)33-12-6-8-19(17-33)14-24(27(37)39-4)32-26(36)22-11-10-20(15-23(22)30)25(35)31-16-18-7-5-9-21(34)13-18/h5,7,9-11,13-15,19,34H,6,8,12,16-17H2,1-4H3,(H,31,35)(H,32,36)/b24-14+
InChIKeyFBEQITBGVSNJHG-ZVHZXABRSA-N
XLogP4.52
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.51
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280915
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
CID 23560608
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 59038374
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid
CID 70033848
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
CID 97172233
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 23560793
tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate
CID 104956392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 23560808) is tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate is COC(=O)/C(=C\C1CCCN(C(=O)OC(C)(C)C)C1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br.
What is the InChIKey of tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is FBEQITBGVSNJHG-ZVHZXABRSA-N. The full InChI is InChI=1S/C29H34BrN3O7/c1-29(2,3)40-28(38)33-12-6-8-19(17-33)14-24(27(37)39-4)32-26(36)22-11-10-20(15-23(22)30)25(35)31-16-18-7-5-9-21(34)13-18/h5,7,9-11,13-15,19,34H,6,8,12,16-17H2,1-4H3,(H,31,35)(H,32,36)/b24-14+.
What are the key properties of tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 616.51 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 23560808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).