(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide

C26H37N3O5S — CID 100542387

IUPAC(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-5-18-27-26(31)22(6-2)28(20-21-13-8-7-9-14-21)25(30)17-12-19-29(35(4,32)33)23-15-10-11-16-24(23)34-3/h7-11,13-16,22H,5-6,12,17-20H2,1-4H3,(H,27,31)/t22-/m0/s1
InChIKeyFRETVHWAOHYVGH-QFIPXVFZSA-N
MW503.67 g/mol
LogP3.58
Rot. Bonds14

About (2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide

(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide (PubChem CID 100542387) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
PubChem CID100542387
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-5-18-27-26(31)22(6-2)28(20-21-13-8-7-9-14-21)25(30)17-12-19-29(35(4,32)33)23-15-10-11-16-24(23)34-3/h7-11,13-16,22H,5-6,12,17-20H2,1-4H3,(H,27,31)/t22-/m0/s1
InChIKeyFRETVHWAOHYVGH-QFIPXVFZSA-N
XLogP3.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682601
2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132944084
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132682625
4-(2-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132631961
N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132632580
N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132682862
N-benzyl-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 132944111
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132683033
2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132678705
N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132747659
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133231706
2-[benzyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-butylbutanamide
CID 132725700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide (CID 100542387) is (2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The InChIKey is FRETVHWAOHYVGH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-5-18-27-26(31)22(6-2)28(20-21-13-8-7-9-14-21)25(30)17-12-19-29(35(4,32)33)23-15-10-11-16-24(23)34-3/h7-11,13-16,22H,5-6,12,17-20H2,1-4H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide has a molecular weight of 503.67 g/mol, XLogP of 3.58, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100542387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).