(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

C30H37N3O6S — CID 100613979

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O6S/c1-5-19-31-30(35)28(6-2)32(21-23-15-17-25(38-3)18-16-23)29(34)22-33(24-11-10-12-26(20-24)39-4)40(36,37)27-13-8-7-9-14-27/h7-18,20,28H,5-6,19,21-22H2,1-4H3,(H,31,35)/t28-/m0/s1
InChIKeyYJTKQCKLCNLZKZ-NDEPHWFRSA-N
MW567.71 g/mol
LogP4.23
Rot. Bonds14

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100613979) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100613979
Molecular FormulaC30H37N3O6S
Molecular Weight567.71 g/mol
Exact Mass567.24
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O6S/c1-5-19-31-30(35)28(6-2)32(21-23-15-17-25(38-3)18-16-23)29(34)22-33(24-11-10-12-26(20-24)39-4)40(36,37)27-13-8-7-9-14-27/h7-18,20,28H,5-6,19,21-22H2,1-4H3,(H,31,35)/t28-/m0/s1
InChIKeyYJTKQCKLCNLZKZ-NDEPHWFRSA-N
XLogP4.23
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132746019
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132688507
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523917
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605078
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-ethylbutanamide
CID 132683552
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680724
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132746018
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627894
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132637988
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607860
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571706
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100613979) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is YJTKQCKLCNLZKZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-5-19-31-30(35)28(6-2)32(21-23-15-17-25(38-3)18-16-23)29(34)22-33(24-11-10-12-26(20-24)39-4)40(36,37)27-13-8-7-9-14-27/h7-18,20,28H,5-6,19,21-22H2,1-4H3,(H,31,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 567.71 g/mol, XLogP of 4.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100613979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).