(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide

C29H35N3O6S — CID 100519259

IUPAC(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H35N3O6S/c1-5-18-30-29(34)22(2)31(20-23-10-9-13-27(19-23)37-3)28(33)21-32(39(4,35)36)24-14-16-26(17-15-24)38-25-11-7-6-8-12-25/h6-17,19,22H,5,18,20-21H2,1-4H3,(H,30,34)/t22-/m0/s1
InChIKeyGDUZBHLVFSNAPN-QFIPXVFZSA-N
MW553.68 g/mol
LogP4.20
Rot. Bonds13

About (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide

(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 100519259) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
PubChem CID100519259
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H35N3O6S/c1-5-18-30-29(34)22(2)31(20-23-10-9-13-27(19-23)37-3)28(33)21-32(39(4,35)36)24-14-16-26(17-15-24)38-25-11-7-6-8-12-25/h6-17,19,22H,5,18,20-21H2,1-4H3,(H,30,34)/t22-/m0/s1
InChIKeyGDUZBHLVFSNAPN-QFIPXVFZSA-N
XLogP4.20
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518905
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100607318
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132676228
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518976
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132678328
(2R)-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100518580
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylpropanamide
CID 100568141
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132678624
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680731
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132683021
N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100521719
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132684070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide (CID 100519259) is (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is GDUZBHLVFSNAPN-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-5-18-30-29(34)22(2)31(20-23-10-9-13-27(19-23)37-3)28(33)21-32(39(4,35)36)24-14-16-26(17-15-24)38-25-11-7-6-8-12-25/h6-17,19,22H,5,18,20-21H2,1-4H3,(H,30,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide?
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 553.68 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100519259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).