(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide

C23H30N2O2S — CID 100536693

IUPAC(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C23H30N2O2S/c1-3-15-24-23(27)21(4-2)25(16-19-11-7-5-8-12-19)22(26)18-28-17-20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3,(H,24,27)/t21-/m1/s1
InChIKeyHBQIILVPIMVDNG-OAQYLSRUSA-N
MW398.57 g/mol
LogP4.25
Rot. Bonds11

About (2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide

(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide (PubChem CID 100536693) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
PubChem CID100536693
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C23H30N2O2S/c1-3-15-24-23(27)21(4-2)25(16-19-11-7-5-8-12-19)22(26)18-28-17-20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3,(H,24,27)/t21-/m1/s1
InChIKeyHBQIILVPIMVDNG-OAQYLSRUSA-N
XLogP4.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536730
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536785
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625049
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
CID 133152402
2-[(4-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669048
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678578
(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636283
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100575984
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571339
2-[benzyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132669802
2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132668049
2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132616497

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide (CID 100536693) is (2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1.
What is the InChIKey of (2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide?
The InChIKey is HBQIILVPIMVDNG-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-3-15-24-23(27)21(4-2)25(16-19-11-7-5-8-12-19)22(26)18-28-17-20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3,(H,24,27)/t21-/m1/s1.
What are the key properties of (2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide?
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide has a molecular weight of 398.57 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100536693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).