N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide

C26H37N3O5S — CID 132726522

IUPACN-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-7-20(4)27-26(31)23(8-2)28(17-21-13-11-14-22(16-21)34-5)25(30)18-29(35(6,32)33)24-15-10-9-12-19(24)3/h9-16,20,23H,7-8,17-18H2,1-6H3,(H,27,31)
InChIKeyCYPXNPMGKCGEDW-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.49
Rot. Bonds12

About N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide

N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132726522) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID132726522
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC NameN-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-7-20(4)27-26(31)23(8-2)28(17-21-13-11-14-22(16-21)34-5)25(30)18-29(35(6,32)33)24-15-10-9-12-19(24)3/h9-16,20,23H,7-8,17-18H2,1-6H3,(H,27,31)
InChIKeyCYPXNPMGKCGEDW-UHFFFAOYSA-N
XLogP3.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100744871
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125069630
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125069631
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125070401
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125106219
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125067320
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125105897
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125105896
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100744892
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132726998
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125109434
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153502

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132726522) is N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is CYPXNPMGKCGEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-7-20(4)27-26(31)23(8-2)28(17-21-13-11-14-22(16-21)34-5)25(30)18-29(35(6,32)33)24-15-10-9-12-19(24)3/h9-16,20,23H,7-8,17-18H2,1-6H3,(H,27,31).
What are the key properties of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 503.67 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132726522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).