(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C26H37N3O5S — CID 125103610

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-8-20(4)27-26(31)21(5)28(16-22-10-9-11-23(15-22)34-6)25(30)17-29(35(7,32)33)24-14-18(2)12-13-19(24)3/h9-15,20-21H,8,16-17H2,1-7H3,(H,27,31)/t20-,21-/m0/s1
InChIKeyXBGPCXBOGYHKAK-SFTDATJTSA-N
MW503.67 g/mol
LogP3.41
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125103610) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID125103610
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-8-20(4)27-26(31)21(5)28(16-22-10-9-11-23(15-22)34-6)25(30)17-29(35(7,32)33)24-14-18(2)12-13-19(24)3/h9-15,20-21H,8,16-17H2,1-7H3,(H,27,31)/t20-,21-/m0/s1
InChIKeyXBGPCXBOGYHKAK-SFTDATJTSA-N
XLogP3.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100603269
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125081156
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125081157
2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132943999
2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132678290
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100603540
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125098261
(2R)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100605317
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125096453
N-butan-2-yl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132732211
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100535383
N-butan-2-yl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132730895

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 125103610) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is XBGPCXBOGYHKAK-SFTDATJTSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-8-20(4)27-26(31)21(5)28(16-22-10-9-11-23(15-22)34-6)25(30)17-29(35(7,32)33)24-14-18(2)12-13-19(24)3/h9-15,20-21H,8,16-17H2,1-7H3,(H,27,31)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 503.67 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125103610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).