(2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide

C25H34N2O3S — CID 100611475

IUPAC(2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C25H34N2O3S/c1-5-13-26-25(29)23(6-2)27(16-20-10-8-12-22(15-20)30-4)24(28)18-31-17-21-11-7-9-19(3)14-21/h7-12,14-15,23H,5-6,13,16-18H2,1-4H3,(H,26,29)/t23-/m1/s1
InChIKeyCQONJPHXVKZZBU-HSZRJFAPSA-N
MW442.63 g/mol
LogP4.57
Rot. Bonds12

About (2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide

(2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (PubChem CID 100611475) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is (2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
PubChem CID100611475
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name(2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C25H34N2O3S/c1-5-13-26-25(29)23(6-2)27(16-20-10-8-12-22(15-20)30-4)24(28)18-31-17-21-11-7-9-19(3)14-21/h7-12,14-15,23H,5-6,13,16-18H2,1-4H3,(H,26,29)/t23-/m1/s1
InChIKeyCQONJPHXVKZZBU-HSZRJFAPSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550414
(2S)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100604511
2-[(3-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132672626
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100593725
2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132673893
2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669046
2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225577
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132714786
(2R)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501406
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667774
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132719708
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132724116

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (CID 100611475) is (2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1.
What is the InChIKey of (2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The InChIKey is CQONJPHXVKZZBU-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-5-13-26-25(29)23(6-2)27(16-20-10-8-12-22(15-20)30-4)24(28)18-31-17-21-11-7-9-19(3)14-21/h7-12,14-15,23H,5-6,13,16-18H2,1-4H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
(2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide has a molecular weight of 442.63 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100611475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).