(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

C30H37N3O5S — CID 100723424

IUPAC(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H37N3O5S/c1-22(2)31-30(35)24(4)32(20-19-25-9-7-6-8-10-25)29(34)21-33(26-13-11-23(3)12-14-26)39(36,37)28-17-15-27(38-5)16-18-28/h6-18,22,24H,19-21H2,1-5H3,(H,31,35)/t24-/m0/s1
InChIKeyFRMMDKGCCXKYSJ-DEOSSOPVSA-N
MW551.71 g/mol
LogP4.18
Rot. Bonds12

About (2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (PubChem CID 100723424) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
PubChem CID100723424
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H37N3O5S/c1-22(2)31-30(35)24(4)32(20-19-25-9-7-6-8-10-25)29(34)21-33(26-13-11-23(3)12-14-26)39(36,37)28-17-15-27(38-5)16-18-28/h6-18,22,24H,19-21H2,1-5H3,(H,31,35)/t24-/m0/s1
InChIKeyFRMMDKGCCXKYSJ-DEOSSOPVSA-N
XLogP4.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100629414
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683607
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132691624
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060910
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742315
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132692955
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688127
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532956
(2S)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722459
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681407
(2R)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125050071
2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132685493

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (CID 100723424) is (2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is FRMMDKGCCXKYSJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-22(2)31-30(35)24(4)32(20-19-25-9-7-6-8-10-25)29(34)21-33(26-13-11-23(3)12-14-26)39(36,37)28-17-15-27(38-5)16-18-28/h6-18,22,24H,19-21H2,1-5H3,(H,31,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 551.71 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100723424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).