1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone

About 1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone

1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone (PubChem CID 67147409) has the molecular formula C35H49Cl2N5O and a molecular weight of 626.72 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone.

Molecular Properties

Compound Name	1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone
PubChem CID	67147409
Molecular Formula	C35H49Cl2N5O
Molecular Weight	626.72 g/mol
Exact Mass	625.33
IUPAC Name	1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone
SMILES	CC(C)C[C@@H]1CN(CC(N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCCNCCN)CN1C(=O)Cc1ccc2ccccc2c1
InChI	InChI=1S/C35H49Cl2N5O/c1-25(2)17-33-23-41(22-31(39)20-29-12-13-30(36)21-34(29)37)32(9-5-6-15-40-16-14-38)24-42(33)35(43)19-26-10-11-27-7-3-4-8-28(27)18-26/h3-4,7-8,10-13,18,21,25,31-33,40H,5-6,9,14-17,19-20,22-24,38-39H2,1-2H3/t31?,32-,33+/m0/s1
InChIKey	MIYSWRLIGPNQML-ADIDXWPESA-N
XLogP	5.91
TPSA	87.62 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	15
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone?

The IUPAC name of 1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone (CID 67147409) is 1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone.

What is the SMILES notation for 1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone?

The canonical SMILES for 1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone is CC(C)C[C@@H]1CN(CC(N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCCNCCN)CN1C(=O)Cc1ccc2ccccc2c1.

What is the InChIKey of 1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone?

The InChIKey is MIYSWRLIGPNQML-ADIDXWPESA-N. The full InChI is InChI=1S/C35H49Cl2N5O/c1-25(2)17-33-23-41(22-31(39)20-29-12-13-30(36)21-34(29)37)32(9-5-6-15-40-16-14-38)24-42(33)35(43)19-26-10-11-27-7-3-4-8-28(27)18-26/h3-4,7-8,10-13,18,21,25,31-33,40H,5-6,9,14-17,19-20,22-24,38-39H2,1-2H3/t31?,32-,33+/m0/s1.

What are the key properties of 1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone?

1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone has a molecular weight of 626.72 g/mol, XLogP of 5.91, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[2-amino-3-(2,4-dichlorophenyl)propyl]-5-[4-(2-aminoethylamino)butyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone is sourced from PubChem (CID 67147409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).