2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one

C39H62N6O2 — CID 143623999

IUPAC2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
SMILESCNC(Cc1ccc(C)cc1C)C(=O)N1C[C@@H](CC2CCCCC2)N(C(=O)C(N)Cc2ccc(C)cc2C)CC1CCCNCCN
InChIInChI=1S/C39H62N6O2/c1-27-13-15-32(29(3)20-27)23-36(41)38(46)45-25-34(12-9-18-43-19-17-40)44(26-35(45)22-31-10-7-6-8-11-31)39(47)37(42-5)24-33-16-14-28(2)21-30(33)4/h13-16,20-21,31,34-37,42-43H,6-12,17-19,22-26,40-41H2,1-5H3/t34?,35-,36?,37?/m1/s1
InChIKeyQJAXFFGWMRJWNQ-HLXCMAQPSA-N
MW646.97 g/mol
LogP4.33
Rot. Bonds15

About 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one

2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one (PubChem CID 143623999) has the molecular formula C39H62N6O2 and a molecular weight of 646.97 g/mol. Its IUPAC name is 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
PubChem CID143623999
Molecular FormulaC39H62N6O2
Molecular Weight646.97 g/mol
Exact Mass646.49
IUPAC Name2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
SMILESCNC(Cc1ccc(C)cc1C)C(=O)N1C[C@@H](CC2CCCCC2)N(C(=O)C(N)Cc2ccc(C)cc2C)CC1CCCNCCN
InChIInChI=1S/C39H62N6O2/c1-27-13-15-32(29(3)20-27)23-36(41)38(46)45-25-34(12-9-18-43-19-17-40)44(26-35(45)22-31-10-7-6-8-11-31)39(47)37(42-5)24-33-16-14-28(2)21-30(33)4/h13-16,20-21,31,34-37,42-43H,6-12,17-19,22-26,40-41H2,1-5H3/t34?,35-,36?,37?/m1/s1
InChIKeyQJAXFFGWMRJWNQ-HLXCMAQPSA-N
XLogP4.33
TPSA116.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.97
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
The IUPAC name of 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one (CID 143623999) is 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one is CNC(Cc1ccc(C)cc1C)C(=O)N1C[C@@H](CC2CCCCC2)N(C(=O)C(N)Cc2ccc(C)cc2C)CC1CCCNCCN.
What is the InChIKey of 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
The InChIKey is QJAXFFGWMRJWNQ-HLXCMAQPSA-N. The full InChI is InChI=1S/C39H62N6O2/c1-27-13-15-32(29(3)20-27)23-36(41)38(46)45-25-34(12-9-18-43-19-17-40)44(26-35(45)22-31-10-7-6-8-11-31)39(47)37(42-5)24-33-16-14-28(2)21-30(33)4/h13-16,20-21,31,34-37,42-43H,6-12,17-19,22-26,40-41H2,1-5H3/t34?,35-,36?,37?/m1/s1.
What are the key properties of 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one has a molecular weight of 646.97 g/mol, XLogP of 4.33, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2R)-5-[3-(2-aminoethylamino)propyl]-2-(cyclohexylmethyl)-4-[3-(2,4-dimethylphenyl)-2-(methylamino)propanoyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 143623999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).