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

C19H27Cl2N5O2 — CID 156653750

IUPAC(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1ccnc(N)c1.Cl.Cl
InChIInChI=1S/C19H25N5O2.2ClH/c1-13(18(25)23-12-15-9-10-22-17(21)11-15)24-19(26)16(20)8-7-14-5-3-2-4-6-14;;/h2-6,9-11,13,16H,7-8,12,20H2,1H3,(H2,21,22)(H,23,25)(H,24,26);2*1H/t13-,16+;;/m0../s1
InChIKeyNLJQMJJKJMEHEX-ZXUPVQBISA-N
MW428.36 g/mol
LogP1.59
Rot. Bonds8

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

(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride (PubChem CID 156653750) has the molecular formula C19H27Cl2N5O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
PubChem CID156653750
Molecular FormulaC19H27Cl2N5O2
Molecular Weight428.36 g/mol
Exact Mass427.15
IUPAC Name(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1ccnc(N)c1.Cl.Cl
InChIInChI=1S/C19H25N5O2.2ClH/c1-13(18(25)23-12-15-9-10-22-17(21)11-15)24-19(26)16(20)8-7-14-5-3-2-4-6-14;;/h2-6,9-11,13,16H,7-8,12,20H2,1H3,(H2,21,22)(H,23,25)(H,24,26);2*1H/t13-,16+;;/m0../s1
InChIKeyNLJQMJJKJMEHEX-ZXUPVQBISA-N
XLogP1.59
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-amino-N-[1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175130652
(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653759
(2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 156851596
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(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
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163447079
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167606021
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 156653864
[(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175136317
2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3-methylpentanamide;hydrochloride
CID 119750986

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride (CID 156653750) is (2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride is C[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1ccnc(N)c1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
The InChIKey is NLJQMJJKJMEHEX-ZXUPVQBISA-N. The full InChI is InChI=1S/C19H25N5O2.2ClH/c1-13(18(25)23-12-15-9-10-22-17(21)11-15)24-19(26)16(20)8-7-14-5-3-2-4-6-14;;/h2-6,9-11,13,16H,7-8,12,20H2,1H3,(H2,21,22)(H,23,25)(H,24,26);2*1H/t13-,16+;;/m0../s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride?
(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride has a molecular weight of 428.36 g/mol, XLogP of 1.59, 8 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-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride is sourced from PubChem (CID 156653750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).