(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride

C20H29Cl2N5O2 — CID 156653759

IUPAC(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1ccc(CN)nc1.Cl.Cl
InChIInChI=1S/C20H27N5O2.2ClH/c1-14(19(26)24-13-16-7-9-17(11-21)23-12-16)25-20(27)18(22)10-8-15-5-3-2-4-6-15;;/h2-7,9,12,14,18H,8,10-11,13,21-22H2,1H3,(H,24,26)(H,25,27);2*1H/t14-,18+;;/m0../s1
InChIKeyHDCIFNLFUZDTDV-XACZRVSISA-N
MW442.39 g/mol
LogP1.46
Rot. Bonds9

About (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride

(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride (PubChem CID 156653759) has the molecular formula C20H29Cl2N5O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
PubChem CID156653759
Molecular FormulaC20H29Cl2N5O2
Molecular Weight442.39 g/mol
Exact Mass441.17
IUPAC Name(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1ccc(CN)nc1.Cl.Cl
InChIInChI=1S/C20H27N5O2.2ClH/c1-14(19(26)24-13-16-7-9-17(11-21)23-12-16)25-20(27)18(22)10-8-15-5-3-2-4-6-15;;/h2-7,9,12,14,18H,8,10-11,13,21-22H2,1H3,(H,24,26)(H,25,27);2*1H/t14-,18+;;/m0../s1
InChIKeyHDCIFNLFUZDTDV-XACZRVSISA-N
XLogP1.46
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653750
2-amino-N-[1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175130652
(2R)-2-amino-N-[(2S)-5-[6-(aminomethyl)-3-pyridinyl]-3-oxopentan-2-yl]-4-phenylbutanamide;6-(aminomethyl)pyridine-3-carbonitrile;6-ethylpyridine-3-carbonitrile
CID 158101710
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 156851596
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
(2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride
CID 138011974
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3-methylpentanamide;hydrochloride
CID 119750986
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
(2S)-2-amino-N-(4-hydroxybutan-2-yl)-4-phenylbutanamide
CID 104984748
2-[(2-aminoacetyl)amino]-N-benzylpropanamide
CID 119304547

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride (CID 156653759) is (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride is C[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1ccc(CN)nc1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
The InChIKey is HDCIFNLFUZDTDV-XACZRVSISA-N. The full InChI is InChI=1S/C20H27N5O2.2ClH/c1-14(19(26)24-13-16-7-9-17(11-21)23-12-16)25-20(27)18(22)10-8-15-5-3-2-4-6-15;;/h2-7,9,12,14,18H,8,10-11,13,21-22H2,1H3,(H,24,26)(H,25,27);2*1H/t14-,18+;;/m0../s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride has a molecular weight of 442.39 g/mol, XLogP of 1.46, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride is sourced from PubChem (CID 156653759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).