1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone

C33H47N5O — CID 15980701

IUPAC1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone
SMILESCc1ccc(C[C@@H](N)CN2C[C@@H](C)N(C(=O)Cc3ccc4ccccc4c3)C[C@@H]2CCCNCCN)c(C)c1
InChIInChI=1S/C33H47N5O/c1-24-10-12-29(25(2)17-24)20-31(35)22-37-21-26(3)38(23-32(37)9-6-15-36-16-14-34)33(39)19-27-11-13-28-7-4-5-8-30(28)18-27/h4-5,7-8,10-13,17-18,26,31-32,36H,6,9,14-16,19-23,34-35H2,1-3H3/t26-,31-,32+/m1/s1
InChIKeyDKJPGYUZBAWYSF-WBKIGWJKSA-N
MW529.77 g/mol
LogP3.80
Rot. Bonds12

About 1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone

1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone (PubChem CID 15980701) has the molecular formula C33H47N5O and a molecular weight of 529.77 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone.

Molecular Properties

Compound Name1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone
PubChem CID15980701
Molecular FormulaC33H47N5O
Molecular Weight529.77 g/mol
Exact Mass529.38
IUPAC Name1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone
SMILESCc1ccc(C[C@@H](N)CN2C[C@@H](C)N(C(=O)Cc3ccc4ccccc4c3)C[C@@H]2CCCNCCN)c(C)c1
InChIInChI=1S/C33H47N5O/c1-24-10-12-29(25(2)17-24)20-31(35)22-37-21-26(3)38(23-32(37)9-6-15-36-16-14-34)33(39)19-27-11-13-28-7-4-5-8-30(28)18-27/h4-5,7-8,10-13,17-18,26,31-32,36H,6,9,14-16,19-23,34-35H2,1-3H3/t26-,31-,32+/m1/s1
InChIKeyDKJPGYUZBAWYSF-WBKIGWJKSA-N
XLogP3.80
TPSA87.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.77
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone?
The IUPAC name of 1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone (CID 15980701) is 1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone.
What is the SMILES notation for 1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone?
The canonical SMILES for 1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone is Cc1ccc(C[C@@H](N)CN2C[C@@H](C)N(C(=O)Cc3ccc4ccccc4c3)C[C@@H]2CCCNCCN)c(C)c1.
What is the InChIKey of 1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone?
The InChIKey is DKJPGYUZBAWYSF-WBKIGWJKSA-N. The full InChI is InChI=1S/C33H47N5O/c1-24-10-12-29(25(2)17-24)20-31(35)22-37-21-26(3)38(23-32(37)9-6-15-36-16-14-34)33(39)19-27-11-13-28-7-4-5-8-30(28)18-27/h4-5,7-8,10-13,17-18,26,31-32,36H,6,9,14-16,19-23,34-35H2,1-3H3/t26-,31-,32+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone?
1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone has a molecular weight of 529.77 g/mol, XLogP of 3.80, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone is sourced from PubChem (CID 15980701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).