tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate

C40H45N3O7 — CID 57272154

IUPACtert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)NCc2ccc(C)cc2OCc2ccccc2)ccc1NC(=O)c1ccccc1OC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C40H45N3O7/c1-27-18-19-30(34(23-27)48-26-28-13-7-6-8-14-28)25-41-37(44)29-20-21-32(35(24-29)47-5)42-38(45)31-15-9-10-16-33(31)49-36-17-11-12-22-43(36)39(46)50-40(2,3)4/h6-10,13-16,18-21,23-24,36H,11-12,17,22,25-26H2,1-5H3,(H,41,44)(H,42,45)
InChIKeyONIVIMQJPJPENF-UHFFFAOYSA-N
MW679.81 g/mol
LogP7.89
Rot. Bonds11

About tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate

tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate (PubChem CID 57272154) has the molecular formula C40H45N3O7 and a molecular weight of 679.81 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
PubChem CID57272154
Molecular FormulaC40H45N3O7
Molecular Weight679.81 g/mol
Exact Mass679.33
IUPAC Nametert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)NCc2ccc(C)cc2OCc2ccccc2)ccc1NC(=O)c1ccccc1OC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C40H45N3O7/c1-27-18-19-30(34(23-27)48-26-28-13-7-6-8-14-28)25-41-37(44)29-20-21-32(35(24-29)47-5)42-38(45)31-15-9-10-16-33(31)49-36-17-11-12-22-43(36)39(46)50-40(2,3)4/h6-10,13-16,18-21,23-24,36H,11-12,17,22,25-26H2,1-5H3,(H,41,44)(H,42,45)
InChIKeyONIVIMQJPJPENF-UHFFFAOYSA-N
XLogP7.89
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 57148946
tert-butyl 2-[(2-phenylmethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60557581
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
1-(4-fluorobenzoyl)-N-(4-methyl-2-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 55890602
tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 10671409
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
1-[2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]benzoyl]piperidine-4-carboxamide
CID 55642413
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 60536113
N-(2-hydroxy-5-methylphenyl)-2-phenylmethoxybenzamide
CID 4946343
N-[2-(aminomethyl)-5-[(2-phenylmethoxybenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 151012110
1-(2,4-dimethylphenyl)sulfonyl-N-[(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 55806118
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate (CID 57272154) is tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate is COc1cc(C(=O)NCc2ccc(C)cc2OCc2ccccc2)ccc1NC(=O)c1ccccc1OC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is ONIVIMQJPJPENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O7/c1-27-18-19-30(34(23-27)48-26-28-13-7-6-8-14-28)25-41-37(44)29-20-21-32(35(24-29)47-5)42-38(45)31-15-9-10-16-33(31)49-36-17-11-12-22-43(36)39(46)50-40(2,3)4/h6-10,13-16,18-21,23-24,36H,11-12,17,22,25-26H2,1-5H3,(H,41,44)(H,42,45).
What are the key properties of tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 679.81 g/mol, XLogP of 7.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 57272154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).