(2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

C24H32N2O3S — CID 100521488

IUPAC(2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C24H32N2O3S/c1-4-14-25-24(28)19(2)26(17-21-11-8-12-22(16-21)29-3)23(27)13-15-30-18-20-9-6-5-7-10-20/h5-12,16,19H,4,13-15,17-18H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyUWVYGXPKBMVSDQ-IBGZPJMESA-N
MW428.60 g/mol
LogP4.26
Rot. Bonds12

About (2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100521488) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is (2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID100521488
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name(2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C24H32N2O3S/c1-4-14-25-24(28)19(2)26(17-21-11-8-12-22(16-21)29-3)23(27)13-15-30-18-20-9-6-5-7-10-20/h5-12,16,19H,4,13-15,17-18H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyUWVYGXPKBMVSDQ-IBGZPJMESA-N
XLogP4.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132714748
(2R)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100516859
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132664634
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132669586
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516786
(2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 100516598
2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132664236
2-[(3-methoxyphenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylpropanamide
CID 132669603
2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132665296
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132661311
(2R)-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521771
(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100521488) is (2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is UWVYGXPKBMVSDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-4-14-25-24(28)19(2)26(17-21-11-8-12-22(16-21)29-3)23(27)13-15-30-18-20-9-6-5-7-10-20/h5-12,16,19H,4,13-15,17-18H2,1-3H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 428.60 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100521488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).