(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide

C30H36N2O2S — CID 100585046

IUPAC(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C30H36N2O2S/c1-3-4-18-31-30(34)28(20-25-13-7-5-8-14-25)32(21-26-15-9-6-10-16-26)29(33)23-35-22-27-17-11-12-24(2)19-27/h5-17,19,28H,3-4,18,20-23H2,1-2H3,(H,31,34)/t28-/m1/s1
InChIKeyIYLSIOHQKNAMRI-MUUNZHRXSA-N
MW488.70 g/mol
LogP5.78
Rot. Bonds13

About (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100585046) has the molecular formula C30H36N2O2S and a molecular weight of 488.70 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100585046
Molecular FormulaC30H36N2O2S
Molecular Weight488.70 g/mol
Exact Mass488.25
IUPAC Name(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C30H36N2O2S/c1-3-4-18-31-30(34)28(20-25-13-7-5-8-14-25)32(21-26-15-9-6-10-16-26)29(33)23-35-22-27-17-11-12-24(2)19-27/h5-17,19,28H,3-4,18,20-23H2,1-2H3,(H,31,34)/t28-/m1/s1
InChIKeyIYLSIOHQKNAMRI-MUUNZHRXSA-N
XLogP5.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100705797
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153084
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
CID 133152402
2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 132707599
N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153088
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258664
2-[(2-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132620533
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153384
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152403
(2R)-N-butyl-2-[(3-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100598179
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591997

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100585046) is (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1.
What is the InChIKey of (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is IYLSIOHQKNAMRI-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36N2O2S/c1-3-4-18-31-30(34)28(20-25-13-7-5-8-14-25)32(21-26-15-9-6-10-16-26)29(33)23-35-22-27-17-11-12-24(2)19-27/h5-17,19,28H,3-4,18,20-23H2,1-2H3,(H,31,34)/t28-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 488.70 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100585046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).