(2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide

C39H45Cl4N5O4 — CID 67580059

IUPAC(2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide
SMILESCC(Nc1ccc(Cl)c(Cl)c1)C(=O)NC(c1ccccc1)C(O)NC(=O)c1ccccc1.CCCCC(C)NC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H23Cl2N3O3.C15H22Cl2N2O/c1-15(27-18-12-13-19(25)20(26)14-18)22(30)28-21(16-8-4-2-5-9-16)24(32)29-23(31)17-10-6-3-7-11-17;1-4-5-6-10(2)18-15(20)11(3)19-12-7-8-13(16)14(17)9-12/h2-15,21,24,27,32H,1H3,(H,28,30)(H,29,31);7-11,19H,4-6H2,1-3H3,(H,18,20)/t;10?,11-/m.0/s1
InChIKeyGZDGXKOEADQHPX-JSWAVIPRSA-N
MW789.63 g/mol
LogP8.89
Rot. Bonds15

About (2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide

(2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide (PubChem CID 67580059) has the molecular formula C39H45Cl4N5O4 and a molecular weight of 789.63 g/mol. Its IUPAC name is (2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide
PubChem CID67580059
Molecular FormulaC39H45Cl4N5O4
Molecular Weight789.63 g/mol
Exact Mass787.22
IUPAC Name(2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide
SMILESCC(Nc1ccc(Cl)c(Cl)c1)C(=O)NC(c1ccccc1)C(O)NC(=O)c1ccccc1.CCCCC(C)NC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H23Cl2N3O3.C15H22Cl2N2O/c1-15(27-18-12-13-19(25)20(26)14-18)22(30)28-21(16-8-4-2-5-9-16)24(32)29-23(31)17-10-6-3-7-11-17;1-4-5-6-10(2)18-15(20)11(3)19-12-7-8-13(16)14(17)9-12/h2-15,21,24,27,32H,1H3,(H,28,30)(H,29,31);7-11,19H,4-6H2,1-3H3,(H,18,20)/t;10?,11-/m.0/s1
InChIKeyGZDGXKOEADQHPX-JSWAVIPRSA-N
XLogP8.89
TPSA131.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.63
LogP ≤ 58.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichloroanilino)-N-(1-hydroxyhexan-2-yl)propanamide
CID 18380247
2-(3-chloro-4-cyanoanilino)-N-pentan-2-ylpropanamide
CID 43348095
(2S)-2-(3,5-dichloroanilino)-N-hexan-2-ylpropanamide;methanamine
CID 172781783
methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate
CID 18380258
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 70160149
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102099
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102098
(2R)-2-(3,4-dichloroanilino)propanehydrazide
CID 946902
N-(1-chloropentyl)benzamide
CID 154358932
2-chloro-N-heptan-2-yl-2-phenylacetamide
CID 43578893
methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate
CID 67579943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide?
The IUPAC name of (2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide (CID 67580059) is (2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide.
What is the SMILES notation for (2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide?
The canonical SMILES for (2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide is CC(Nc1ccc(Cl)c(Cl)c1)C(=O)NC(c1ccccc1)C(O)NC(=O)c1ccccc1.CCCCC(C)NC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide?
The InChIKey is GZDGXKOEADQHPX-JSWAVIPRSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3.C15H22Cl2N2O/c1-15(27-18-12-13-19(25)20(26)14-18)22(30)28-21(16-8-4-2-5-9-16)24(32)29-23(31)17-10-6-3-7-11-17;1-4-5-6-10(2)18-15(20)11(3)19-12-7-8-13(16)14(17)9-12/h2-15,21,24,27,32H,1H3,(H,28,30)(H,29,31);7-11,19H,4-6H2,1-3H3,(H,18,20)/t;10?,11-/m.0/s1.
What are the key properties of (2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide?
(2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide has a molecular weight of 789.63 g/mol, XLogP of 8.89, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichloroanilino)-N-hexan-2-ylpropanamide;N-[2-[2-(3,4-dichloroanilino)propanoylamino]-1-hydroxy-2-phenylethyl]benzamide is sourced from PubChem (CID 67580059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).