(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

C23H28Cl2N2O3S — CID 100522597

IUPAC(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O3S/c1-4-10-26-23(29)16(2)27(13-17-6-5-7-19(11-17)30-3)22(28)15-31-14-18-8-9-20(24)21(25)12-18/h5-9,11-12,16H,4,10,13-15H2,1-3H3,(H,26,29)/t16-/m0/s1
InChIKeyWOSKVJQVPGQGKD-INIZCTEOSA-N
MW483.46 g/mol
LogP5.18
Rot. Bonds11

About (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100522597) has the molecular formula C23H28Cl2N2O3S and a molecular weight of 483.46 g/mol. Its IUPAC name is (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID100522597
Molecular FormulaC23H28Cl2N2O3S
Molecular Weight483.46 g/mol
Exact Mass482.12
IUPAC Name(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O3S/c1-4-10-26-23(29)16(2)27(13-17-6-5-7-19(11-17)30-3)22(28)15-31-14-18-8-9-20(24)21(25)12-18/h5-9,11-12,16H,4,10,13-15H2,1-3H3,(H,26,29)/t16-/m0/s1
InChIKeyWOSKVJQVPGQGKD-INIZCTEOSA-N
XLogP5.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide with MolForge

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Related Compounds

(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516786
(2R)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100516859
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678068
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132669586
(2R)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712861
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735262
2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132667163
2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132675459
(2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100536006
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735261
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100551402
2-[(3-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100522597) is (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is WOSKVJQVPGQGKD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3S/c1-4-10-26-23(29)16(2)27(13-17-6-5-7-19(11-17)30-3)22(28)15-31-14-18-8-9-20(24)21(25)12-18/h5-9,11-12,16H,4,10,13-15H2,1-3H3,(H,26,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 483.46 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100522597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).