(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

C36H43N9O2 — CID 158101710

IUPAC(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
SMILESCCc1ccc(C#N)cn1.C[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)CCc1ccc(CN)nc1.N#Cc1ccc(CN)nc1
InChIInChI=1S/C21H28N4O2.C8H8N2.C7H7N3/c1-15(20(26)12-9-17-7-10-18(13-22)24-14-17)25-21(27)19(23)11-8-16-5-3-2-4-6-16;1-2-8-4-3-7(5-9)6-10-8;8-3-6-1-2-7(4-9)10-5-6/h2-7,10,14-15,19H,8-9,11-13,22-23H2,1H3,(H,25,27);3-4,6H,2H2,1H3;1-2,5H,4,9H2/t15-,19+;;/m0../s1
InChIKeyFPIOKRHJFMHZAW-GMWJYZTKSA-N
MW633.80 g/mol
LogP3.43
Rot. Bonds12

About (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

(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 (PubChem CID 158101710) has the molecular formula C36H43N9O2 and a molecular weight of 633.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158101710
Molecular FormulaC36H43N9O2
Molecular Weight633.80 g/mol
Exact Mass633.35
IUPAC Name(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
SMILESCCc1ccc(C#N)cn1.C[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)CCc1ccc(CN)nc1.N#Cc1ccc(CN)nc1
InChIInChI=1S/C21H28N4O2.C8H8N2.C7H7N3/c1-15(20(26)12-9-17-7-10-18(13-22)24-14-17)25-21(27)19(23)11-8-16-5-3-2-4-6-16;1-2-8-4-3-7(5-9)6-10-8;8-3-6-1-2-7(4-9)10-5-6/h2-7,10,14-15,19H,8-9,11-13,22-23H2,1H3,(H,25,27);3-4,6H,2H2,1H3;1-2,5H,4,9H2/t15-,19+;;/m0../s1
InChIKeyFPIOKRHJFMHZAW-GMWJYZTKSA-N
XLogP3.43
TPSA210.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.80
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653759
(2R)-2-amino-N-[(2S)-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167572830
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167606021
(E,2R)-2-amino-N-[(2S)-5-(6-amino-3-pyridinyl)-3-oxopentan-2-yl]-5-phenylpent-4-enamide
CID 157173188
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide
CID 159316489
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
2-amino-N-(3-ethylpentan-2-yl)-4-phenylbutanamide
CID 114928414
2-amino-N-[1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175130652
(2S)-2-amino-N-(4-hydroxybutan-2-yl)-4-phenylbutanamide
CID 104984748
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
(2S)-2-amino-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-phenylbutanamide
CID 106388377

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc(C#N)cn1.C[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)CCc1ccc(CN)nc1.N#Cc1ccc(CN)nc1.
What is the InChIKey of (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?
The InChIKey is FPIOKRHJFMHZAW-GMWJYZTKSA-N. The full InChI is InChI=1S/C21H28N4O2.C8H8N2.C7H7N3/c1-15(20(26)12-9-17-7-10-18(13-22)24-14-17)25-21(27)19(23)11-8-16-5-3-2-4-6-16;1-2-8-4-3-7(5-9)6-10-8;8-3-6-1-2-7(4-9)10-5-6/h2-7,10,14-15,19H,8-9,11-13,22-23H2,1H3,(H,25,27);3-4,6H,2H2,1H3;1-2,5H,4,9H2/t15-,19+;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 633.80 g/mol, XLogP of 3.43, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158101710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).