2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide

C41H53N3O2 — CID 11700089

IUPAC2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide
SMILESCC(C)N(C(=O)c1ccccc1[C@H]([C@@H](C)c1ccc2ccccc2c1C(=O)N(C(C)C)C(C)C)N(C)Cc1ccccc1)C(C)C
InChIInChI=1S/C41H53N3O2/c1-27(2)43(28(3)4)40(45)37-23-17-16-22-36(37)39(42(10)26-32-18-12-11-13-19-32)31(9)34-25-24-33-20-14-15-21-35(33)38(34)41(46)44(29(5)6)30(7)8/h11-25,27-31,39H,26H2,1-10H3/t31-,39-/m0/s1
InChIKeyNQZMRQGLDVZUGS-XSEQESSCSA-N
MW619.89 g/mol
LogP9.33
Rot. Bonds12

About 2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide

2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide (PubChem CID 11700089) has the molecular formula C41H53N3O2 and a molecular weight of 619.89 g/mol. Its IUPAC name is 2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide
PubChem CID11700089
Molecular FormulaC41H53N3O2
Molecular Weight619.89 g/mol
Exact Mass619.41
IUPAC Name2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide
SMILESCC(C)N(C(=O)c1ccccc1[C@H]([C@@H](C)c1ccc2ccccc2c1C(=O)N(C(C)C)C(C)C)N(C)Cc1ccccc1)C(C)C
InChIInChI=1S/C41H53N3O2/c1-27(2)43(28(3)4)40(45)37-23-17-16-22-36(37)39(42(10)26-32-18-12-11-13-19-32)31(9)34-25-24-33-20-14-15-21-35(33)38(34)41(46)44(29(5)6)30(7)8/h11-25,27-31,39H,26H2,1-10H3/t31-,39-/m0/s1
InChIKeyNQZMRQGLDVZUGS-XSEQESSCSA-N
XLogP9.33
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.89
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide?
The IUPAC name of 2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide (CID 11700089) is 2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide.
What is the SMILES notation for 2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide?
The canonical SMILES for 2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide is CC(C)N(C(=O)c1ccccc1[C@H]([C@@H](C)c1ccc2ccccc2c1C(=O)N(C(C)C)C(C)C)N(C)Cc1ccccc1)C(C)C.
What is the InChIKey of 2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide?
The InChIKey is NQZMRQGLDVZUGS-XSEQESSCSA-N. The full InChI is InChI=1S/C41H53N3O2/c1-27(2)43(28(3)4)40(45)37-23-17-16-22-36(37)39(42(10)26-32-18-12-11-13-19-32)31(9)34-25-24-33-20-14-15-21-35(33)38(34)41(46)44(29(5)6)30(7)8/h11-25,27-31,39H,26H2,1-10H3/t31-,39-/m0/s1.
What are the key properties of 2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide?
2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide has a molecular weight of 619.89 g/mol, XLogP of 9.33, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-[benzyl(methyl)amino]-1-[2-[di(propan-2-yl)carbamoyl]phenyl]propan-2-yl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide is sourced from PubChem (CID 11700089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).