(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C32H41N3O6S — CID 125073235

IUPAC(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NCC(C)C)c2ccccc2)cc1
InChIInChI=1S/C32H41N3O6S/c1-6-30(32(37)33-21-24(3)4)34(22-25-13-15-27(40-5)16-14-25)31(36)23-35(26-11-9-8-10-12-26)42(38,39)29-19-17-28(18-20-29)41-7-2/h8-20,24,30H,6-7,21-23H2,1-5H3,(H,33,37)/t30-/m1/s1
InChIKeyMSQQTEFQSBVGJT-SSEXGKCCSA-N
MW595.76 g/mol
LogP4.87
Rot. Bonds15

About (2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 125073235) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID125073235
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Name(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NCC(C)C)c2ccccc2)cc1
InChIInChI=1S/C32H41N3O6S/c1-6-30(32(37)33-21-24(3)4)34(22-25-13-15-27(40-5)16-14-25)31(36)23-35(26-11-9-8-10-12-26)42(38,39)29-19-17-28(18-20-29)41-7-2/h8-20,24,30H,6-7,21-23H2,1-5H3,(H,33,37)/t30-/m1/s1
InChIKeyMSQQTEFQSBVGJT-SSEXGKCCSA-N
XLogP4.87
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.76
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132742064
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506184
(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100507728
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125050564
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125067332
(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087514
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526202
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132690828
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100503426
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132750179
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125112987
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511910

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 125073235) is (2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NCC(C)C)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is MSQQTEFQSBVGJT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-6-30(32(37)33-21-24(3)4)34(22-25-13-15-27(40-5)16-14-25)31(36)23-35(26-11-9-8-10-12-26)42(38,39)29-19-17-28(18-20-29)41-7-2/h8-20,24,30H,6-7,21-23H2,1-5H3,(H,33,37)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 595.76 g/mol, XLogP of 4.87, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 125073235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).