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

C35H50Cl2N6O — CID 15979123

IUPAC(2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
SMILESCC(C)C[C@@H]1CN(C[C@H](N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCNCCN)CN1C(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIInChI=1S/C35H50Cl2N6O/c1-24(2)16-32-22-42(21-30(39)19-28-11-12-29(36)20-33(28)37)31(8-5-14-41-15-13-38)23-43(32)35(44)34(40)18-25-9-10-26-6-3-4-7-27(26)17-25/h3-4,6-7,9-12,17,20,24,30-32,34,41H,5,8,13-16,18-19,21-23,38-40H2,1-2H3/t30-,31+,32-,34-/m1/s1
InChIKeyAFNBKYXIOYFVCN-NNNGFYNOSA-N
MW641.73 g/mol
LogP4.84
Rot. Bonds15

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

(2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one (PubChem CID 15979123) has the molecular formula C35H50Cl2N6O and a molecular weight of 641.73 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
PubChem CID15979123
Molecular FormulaC35H50Cl2N6O
Molecular Weight641.73 g/mol
Exact Mass640.34
IUPAC Name(2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
SMILESCC(C)C[C@@H]1CN(C[C@H](N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCNCCN)CN1C(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIInChI=1S/C35H50Cl2N6O/c1-24(2)16-32-22-42(21-30(39)19-28-11-12-29(36)20-33(28)37)31(8-5-14-41-15-13-38)23-43(32)35(44)34(40)18-25-9-10-26-6-3-4-7-27(26)17-25/h3-4,6-7,9-12,17,20,24,30-32,34,41H,5,8,13-16,18-19,21-23,38-40H2,1-2H3/t30-,31+,32-,34-/m1/s1
InChIKeyAFNBKYXIOYFVCN-NNNGFYNOSA-N
XLogP4.84
TPSA113.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.73
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one with MolForge

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Related Compounds

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
1-[(2R,5S)-5-[3-[2-aminoethyl(methyl)amino]propyl]-4-[(2S)-3-(2,4-dichlorophenyl)-2-(dimethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 57453591
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
(2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 69200299
(2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 24810902
2-amino-1-[4-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-3-(2-methylpropyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69169129
2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 69168710
2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one
CID 69169840
(2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 143726419
2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane
CID 143624025
3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide
CID 143726495
(2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69168705

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The IUPAC name of (2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one (CID 15979123) is (2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one is CC(C)C[C@@H]1CN(C[C@H](N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCNCCN)CN1C(=O)[C@H](N)Cc1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The InChIKey is AFNBKYXIOYFVCN-NNNGFYNOSA-N. The full InChI is InChI=1S/C35H50Cl2N6O/c1-24(2)16-32-22-42(21-30(39)19-28-11-12-29(36)20-33(28)37)31(8-5-14-41-15-13-38)23-43(32)35(44)34(40)18-25-9-10-26-6-3-4-7-27(26)17-25/h3-4,6-7,9-12,17,20,24,30-32,34,41H,5,8,13-16,18-19,21-23,38-40H2,1-2H3/t30-,31+,32-,34-/m1/s1.
What are the key properties of (2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
(2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one has a molecular weight of 641.73 g/mol, XLogP of 4.84, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one is sourced from PubChem (CID 15979123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).