(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

C25H35N3O4S — CID 100538665

IUPAC(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-6-13-26-25(30)23(7-2)27(17-21-11-9-8-10-12-21)24(29)18-28(33(5,31)32)22-15-19(3)14-20(4)16-22/h8-12,14-16,23H,6-7,13,17-18H2,1-5H3,(H,26,30)/t23-/m0/s1
InChIKeyBIBBARSQQNYLBT-QHCPKHFHSA-N
MW473.64 g/mol
LogP3.40
Rot. Bonds11

About (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100538665) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100538665
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-6-13-26-25(30)23(7-2)27(17-21-11-9-8-10-12-21)24(29)18-28(33(5,31)32)22-15-19(3)14-20(4)16-22/h8-12,14-16,23H,6-7,13,17-18H2,1-5H3,(H,26,30)/t23-/m0/s1
InChIKeyBIBBARSQQNYLBT-QHCPKHFHSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986861
(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100552221
2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132986454
(2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524299
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100598811
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592109
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539770
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538820
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683806
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577767
(2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100538994
(2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100560887

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100538665) is (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is BIBBARSQQNYLBT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-6-13-26-25(30)23(7-2)27(17-21-11-9-8-10-12-21)24(29)18-28(33(5,31)32)22-15-19(3)14-20(4)16-22/h8-12,14-16,23H,6-7,13,17-18H2,1-5H3,(H,26,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 473.64 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100538665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).