(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C21H22Cl4N2O2 — CID 100704911

IUPAC(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C21H22Cl4N2O2/c1-12(2)26-21(29)13(3)27(11-14-7-8-18(24)19(25)9-14)20(28)10-15-16(22)5-4-6-17(15)23/h4-9,12-13H,10-11H2,1-3H3,(H,26,29)/t13-/m0/s1
InChIKeyCOUHTIFENCYMTG-ZDUSSCGKSA-N
MW476.23 g/mol
LogP5.78
Rot. Bonds7

About (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100704911) has the molecular formula C21H22Cl4N2O2 and a molecular weight of 476.23 g/mol. Its IUPAC name is (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100704911
Molecular FormulaC21H22Cl4N2O2
Molecular Weight476.23 g/mol
Exact Mass474.04
IUPAC Name(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C21H22Cl4N2O2/c1-12(2)26-21(29)13(3)27(11-14-7-8-18(24)19(25)9-14)20(28)10-15-16(22)5-4-6-17(15)23/h4-9,12-13H,10-11H2,1-3H3,(H,26,29)/t13-/m0/s1
InChIKeyCOUHTIFENCYMTG-ZDUSSCGKSA-N
XLogP5.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.23
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide with MolForge

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Related Compounds

(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100509856
(2R)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100647671
(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540001
N-cyclohexyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132621608
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100676603
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100590975
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132671188
(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100720801
2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132670465
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132723385
(2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100698581
2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 132683391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100704911) is (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is COUHTIFENCYMTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22Cl4N2O2/c1-12(2)26-21(29)13(3)27(11-14-7-8-18(24)19(25)9-14)20(28)10-15-16(22)5-4-6-17(15)23/h4-9,12-13H,10-11H2,1-3H3,(H,26,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 476.23 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100704911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).