4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide

C40H51N3O3 — CID 25143287

IUPAC4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1cccc(C(=O)NCC23CCC(C(=O)N[C@H](C(=O)N(C)C(C)C)c4ccccc4)(CC2)CC3)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H51N3O3/c1-27(2)43(7)36(45)34(30-13-9-8-10-14-30)42-37(46)40-23-20-39(21-24-40,22-25-40)26-41-35(44)32-15-11-12-28(3)33(32)29-16-18-31(19-17-29)38(4,5)6/h8-19,27,34H,20-26H2,1-7H3,(H,41,44)(H,42,46)/t34-,39?,40?/m0/s1
InChIKeyBWWLLTBQVQZGJY-LURSKRJWSA-N
MW621.87 g/mol
LogP7.75
Rot. Bonds9

About 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 25143287) has the molecular formula C40H51N3O3 and a molecular weight of 621.87 g/mol. Its IUPAC name is 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID25143287
Molecular FormulaC40H51N3O3
Molecular Weight621.87 g/mol
Exact Mass621.39
IUPAC Name4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1cccc(C(=O)NCC23CCC(C(=O)N[C@H](C(=O)N(C)C(C)C)c4ccccc4)(CC2)CC3)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H51N3O3/c1-27(2)43(7)36(45)34(30-13-9-8-10-14-30)42-37(46)40-23-20-39(21-24-40,22-25-40)26-41-35(44)32-15-11-12-28(3)33(32)29-16-18-31(19-17-29)38(4,5)6/h8-19,27,34H,20-26H2,1-7H3,(H,41,44)(H,42,46)/t34-,39?,40?/m0/s1
InChIKeyBWWLLTBQVQZGJY-LURSKRJWSA-N
XLogP7.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide (CID 25143287) is 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide is Cc1cccc(C(=O)NCC23CCC(C(=O)N[C@H](C(=O)N(C)C(C)C)c4ccccc4)(CC2)CC3)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is BWWLLTBQVQZGJY-LURSKRJWSA-N. The full InChI is InChI=1S/C40H51N3O3/c1-27(2)43(7)36(45)34(30-13-9-8-10-14-30)42-37(46)40-23-20-39(21-24-40,22-25-40)26-41-35(44)32-15-11-12-28(3)33(32)29-16-18-31(19-17-29)38(4,5)6/h8-19,27,34H,20-26H2,1-7H3,(H,41,44)(H,42,46)/t34-,39?,40?/m0/s1.
What are the key properties of 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 621.87 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 25143287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).