2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride

C30H40Cl2N6O3 — CID 175126384

IUPAC2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
SMILESCC(=O)Nc1ccc(C(C)NC(CCc2ccccc2)C(=O)NC(C)C(=O)NCc2ccc(N)nc2C)cc1.Cl.Cl
InChIInChI=1S/C30H38N6O3.2ClH/c1-19(24-11-14-26(15-12-24)36-22(4)37)33-27(16-10-23-8-6-5-7-9-23)30(39)35-21(3)29(38)32-18-25-13-17-28(31)34-20(25)2;;/h5-9,11-15,17,19,21,27,33H,10,16,18H2,1-4H3,(H2,31,34)(H,32,38)(H,35,39)(H,36,37);2*1H
InChIKeyJHVGJXTWFGHFQW-UHFFFAOYSA-N
MW603.60 g/mol
LogP4.25
Rot. Bonds12

About 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride

2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride (PubChem CID 175126384) has the molecular formula C30H40Cl2N6O3 and a molecular weight of 603.60 g/mol. Its IUPAC name is 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride.

Molecular Properties

Compound Name2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
PubChem CID175126384
Molecular FormulaC30H40Cl2N6O3
Molecular Weight603.60 g/mol
Exact Mass602.25
IUPAC Name2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
SMILESCC(=O)Nc1ccc(C(C)NC(CCc2ccccc2)C(=O)NC(C)C(=O)NCc2ccc(N)nc2C)cc1.Cl.Cl
InChIInChI=1S/C30H38N6O3.2ClH/c1-19(24-11-14-26(15-12-24)36-22(4)37)33-27(16-10-23-8-6-5-7-9-23)30(39)35-21(3)29(38)32-18-25-13-17-28(31)34-20(25)2;;/h5-9,11-15,17,19,21,27,33H,10,16,18H2,1-4H3,(H2,31,34)(H,32,38)(H,35,39)(H,36,37);2*1H
InChIKeyJHVGJXTWFGHFQW-UHFFFAOYSA-N
XLogP4.25
TPSA138.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.60
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[1-[[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175130377
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[2-[3-(3-hydroxyphenyl)propylamino]acetyl]amino]propanamide
CID 156851544
(2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide
CID 166752536
(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653750
(2S)-2-acetamido-N-(2-phenylethyl)propanamide
CID 51647688
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175129810
[4-[1-(2-phenylethylamino)ethyl]phenyl]urea
CID 43749979
(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653759
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-methylnaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
CID 149338240
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175888564

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
The IUPAC name of 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride (CID 175126384) is 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride.
What is the SMILES notation for 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
The canonical SMILES for 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride is CC(=O)Nc1ccc(C(C)NC(CCc2ccccc2)C(=O)NC(C)C(=O)NCc2ccc(N)nc2C)cc1.Cl.Cl.
What is the InChIKey of 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
The InChIKey is JHVGJXTWFGHFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3.2ClH/c1-19(24-11-14-26(15-12-24)36-22(4)37)33-27(16-10-23-8-6-5-7-9-23)30(39)35-21(3)29(38)32-18-25-13-17-28(31)34-20(25)2;;/h5-9,11-15,17,19,21,27,33H,10,16,18H2,1-4H3,(H2,31,34)(H,32,38)(H,35,39)(H,36,37);2*1H.
What are the key properties of 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride has a molecular weight of 603.60 g/mol, XLogP of 4.25, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetamidophenyl)ethylamino]-N-[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride is sourced from PubChem (CID 175126384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).