(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C27H39N3O6S — CID 125067351

IUPAC(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C27H39N3O6S/c1-7-25(27(32)28-17-20(3)4)29(18-21-10-9-11-24(16-21)35-5)26(31)19-30(37(6,33)34)22-12-14-23(15-13-22)36-8-2/h9-16,20,25H,7-8,17-19H2,1-6H3,(H,28,32)/t25-/m1/s1
InChIKeyCJTONGZLTMYKHF-RUZDIDTESA-N
MW533.69 g/mol
LogP3.44
Rot. Bonds14

About (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 125067351) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID125067351
Molecular FormulaC27H39N3O6S
Molecular Weight533.69 g/mol
Exact Mass533.26
IUPAC Name(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C27H39N3O6S/c1-7-25(27(32)28-17-20(3)4)29(18-21-10-9-11-24(16-21)35-5)26(31)19-30(37(6,33)34)22-12-14-23(15-13-22)36-8-2/h9-16,20,25H,7-8,17-19H2,1-6H3,(H,28,32)/t25-/m1/s1
InChIKeyCJTONGZLTMYKHF-RUZDIDTESA-N
XLogP3.44
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125074852
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132726453
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132752156
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680731
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225388
2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225466
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132733841
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518905
(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501923
2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225408
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100607318
(2S)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100712767

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 125067351) is (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is CJTONGZLTMYKHF-RUZDIDTESA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-7-25(27(32)28-17-20(3)4)29(18-21-10-9-11-24(16-21)35-5)26(31)19-30(37(6,33)34)22-12-14-23(15-13-22)36-8-2/h9-16,20,25H,7-8,17-19H2,1-6H3,(H,28,32)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 533.69 g/mol, XLogP of 3.44, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 125067351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).