N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide

C19H21Cl2N3O2S — CID 44572575

IUPACN-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide
SMILESN[C@@H](CNC(=O)[C@H](CS)NC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1
InChIInChI=1S/C19H21Cl2N3O2S/c20-13-6-7-15(16(21)9-13)18(25)24-17(11-27)19(26)23-10-14(22)8-12-4-2-1-3-5-12/h1-7,9,14,17,27H,8,10-11,22H2,(H,23,26)(H,24,25)/t14-,17+/m1/s1
InChIKeyZYZSOJHQXNSILJ-PBHICJAKSA-N
MW426.37 g/mol
LogP2.71
Rot. Bonds8

About N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide

N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide (PubChem CID 44572575) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide
PubChem CID44572575
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC NameN-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide
SMILESN[C@@H](CNC(=O)[C@H](CS)NC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1
InChIInChI=1S/C19H21Cl2N3O2S/c20-13-6-7-15(16(21)9-13)18(25)24-17(11-27)19(26)23-10-14(22)8-12-4-2-1-3-5-12/h1-7,9,14,17,27H,8,10-11,22H2,(H,23,26)(H,24,25)/t14-,17+/m1/s1
InChIKeyZYZSOJHQXNSILJ-PBHICJAKSA-N
XLogP2.71
TPSA84.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dichlorobenzamide
CID 44572425
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
2,4-dichloro-N-[(2S)-1-oxo-3-phenyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 93099916
2,4-dichloro-N-[1-[(2-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 18270630
2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid
CID 110189851
N-[(2R)-2-amino-3-phenylpropyl]-2-phenylacetamide
CID 42645987
(2S,3R)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 155989574
2,4-dichloro-N-[(2S)-1-(3-hydroxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 98001708
(2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid
CID 44572321
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989573
1-[(2R)-2-amino-3-phenylpropyl]-3-(3-chlorophenyl)urea
CID 131851120
2,4-dichloro-N-[1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 78783255

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide (CID 44572575) is N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide is N[C@@H](CNC(=O)[C@H](CS)NC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1.
What is the InChIKey of N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide?
The InChIKey is ZYZSOJHQXNSILJ-PBHICJAKSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c20-13-6-7-15(16(21)9-13)18(25)24-17(11-27)19(26)23-10-14(22)8-12-4-2-1-3-5-12/h1-7,9,14,17,27H,8,10-11,22H2,(H,23,26)(H,24,25)/t14-,17+/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide?
N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 426.37 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 44572575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).