(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

C29H35N3O6S — CID 100523917

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H35N3O6S/c1-5-18-30-29(34)22(2)31(20-23-14-16-25(37-3)17-15-23)28(33)21-32(24-10-9-11-26(19-24)38-4)39(35,36)27-12-7-6-8-13-27/h6-17,19,22H,5,18,20-21H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyKNWHEJHBEOWKDN-JOCHJYFZSA-N
MW553.68 g/mol
LogP3.84
Rot. Bonds13

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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100523917) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID100523917
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H35N3O6S/c1-5-18-30-29(34)22(2)31(20-23-14-16-25(37-3)17-15-23)28(33)21-32(24-10-9-11-26(19-24)38-4)39(35,36)27-12-7-6-8-13-27/h6-17,19,22H,5,18,20-21H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyKNWHEJHBEOWKDN-JOCHJYFZSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132636000
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132686422
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100613979
2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688094
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100524325
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526249
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132688122
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132746019
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526202
(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100524459
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132690828
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132681439

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100523917) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is KNWHEJHBEOWKDN-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-5-18-30-29(34)22(2)31(20-23-14-16-25(37-3)17-15-23)28(33)21-32(24-10-9-11-26(19-24)38-4)39(35,36)27-12-7-6-8-13-27/h6-17,19,22H,5,18,20-21H2,1-4H3,(H,30,34)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 553.68 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100523917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).