(2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide

C20H26ClN5O2 — CID 59985718

IUPAC(2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide
SMILESCNCCNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN5O2/c1-23-10-11-25-20(28)18(13-15-6-8-24-9-7-15)26-19(27)17(22)12-14-2-4-16(21)5-3-14/h2-9,17-18,23H,10-13,22H2,1H3,(H,25,28)(H,26,27)/t17-,18-/m0/s1
InChIKeyYFCNULKWJGMRJH-ROUUACIJSA-N
MW403.91 g/mol
LogP0.67
Rot. Bonds10

About (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide

(2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide (PubChem CID 59985718) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide
PubChem CID59985718
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name(2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide
SMILESCNCCNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN5O2/c1-23-10-11-25-20(28)18(13-15-6-8-24-9-7-15)26-19(27)17(22)12-14-2-4-16(21)5-3-14/h2-9,17-18,23H,10-13,22H2,1H3,(H,25,28)(H,26,27)/t17-,18-/m0/s1
InChIKeyYFCNULKWJGMRJH-ROUUACIJSA-N
XLogP0.67
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide 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-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide
CID 59450464
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide
CID 169180597
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
2-amino-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 60904033
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide
CID 86921350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide (CID 59985718) is (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide is CNCCNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](N)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide?
The InChIKey is YFCNULKWJGMRJH-ROUUACIJSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-23-10-11-25-20(28)18(13-15-6-8-24-9-7-15)26-19(27)17(22)12-14-2-4-16(21)5-3-14/h2-9,17-18,23H,10-13,22H2,1H3,(H,25,28)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide?
(2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide has a molecular weight of 403.91 g/mol, XLogP of 0.67, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-chlorophenyl)-N-[(2S)-1-[2-(methylamino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]propanamide is sourced from PubChem (CID 59985718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).