N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C27H39N3O5S — CID 132730380

IUPACN-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)C(CC)C(=O)NC(C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C27H39N3O5S/c1-7-21(5)28-27(32)25(8-2)29(18-22-12-10-20(4)11-13-22)26(31)19-30(36(6,33)34)23-14-16-24(17-15-23)35-9-3/h10-17,21,25H,7-9,18-19H2,1-6H3,(H,28,32)
InChIKeyPUECAVRQMYRIDI-UHFFFAOYSA-N
MW517.69 g/mol
LogP3.88
Rot. Bonds13

About N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132730380) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID132730380
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC NameN-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)C(CC)C(=O)NC(C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C27H39N3O5S/c1-7-21(5)28-27(32)25(8-2)29(18-22-12-10-20(4)11-13-22)26(31)19-30(36(6,33)34)23-14-16-24(17-15-23)35-9-3/h10-17,21,25H,7-9,18-19H2,1-6H3,(H,28,32)
InChIKeyPUECAVRQMYRIDI-UHFFFAOYSA-N
XLogP3.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125098235
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125090277
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide
CID 125079588
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125109446
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559393
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125091022
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125078399
N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132749709
N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132749702
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100681686
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125086850
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711778

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 132730380) is N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)C(CC)C(=O)NC(C)CC)S(C)(=O)=O)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is PUECAVRQMYRIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-7-21(5)28-27(32)25(8-2)29(18-22-12-10-20(4)11-13-22)26(31)19-30(36(6,33)34)23-14-16-24(17-15-23)35-9-3/h10-17,21,25H,7-9,18-19H2,1-6H3,(H,28,32).
What are the key properties of N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
N-butan-2-yl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 517.69 g/mol, XLogP of 3.88, 13 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-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132730380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).