N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide

C41H53N5O3 — CID 67019211

About N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide

N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 67019211) has the molecular formula C41H53N5O3 and a molecular weight of 663.91 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 67019211
• Molecular Formula: C41H53N5O3
• Molecular Weight: 663.91 g/mol
• Exact Mass: 663.41
• IUPAC Name: N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide
• SMILES: CNCC1(C)C=CC=C(C(=O)N(C)[C@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2CN(C)C)C1
• InChI: InChI=1S/C41H53N5O3/c1-41(29-42-2)22-12-18-34(27-41)38(47)44(5)36(26-31-20-21-32-16-10-11-17-33(32)24-31)39(48)45(6)37(25-30-14-8-7-9-15-30)40(49)46-23-13-19-35(46)28-43(3)4/h7-12,14-18,20-22,24,35-37,42H,13,19,23,25-29H2,1-6H3/t35-,36+,37+,41?/m0/s1
• InChIKey: CIVMQTZNTNEDRR-OJIKYCEASA-N
• XLogP: 4.94
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.91
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide (CID 67019211) is N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide is CNCC1(C)C=CC=C(C(=O)N(C)[C@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2CN(C)C)C1.

What is the InChIKey of N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide?

The InChIKey is CIVMQTZNTNEDRR-OJIKYCEASA-N. The full InChI is InChI=1S/C41H53N5O3/c1-41(29-42-2)22-12-18-34(27-41)38(47)44(5)36(26-31-20-21-32-16-10-11-17-33(32)24-31)39(48)45(6)37(25-30-14-8-7-9-15-30)40(49)46-23-13-19-35(46)28-43(3)4/h7-12,14-18,20-22,24,35-37,42H,13,19,23,25-29H2,1-6H3/t35-,36+,37+,41?/m0/s1.

What are the key properties of N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide?

N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 663.91 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethyl-5-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 67019211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).