(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

C29H35N3O5S — CID 100524459

IUPAC(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H35N3O5S/c1-5-19-30-29(34)23(3)31(20-24-13-15-26(37-4)16-14-24)28(33)21-32(25-9-7-6-8-10-25)38(35,36)27-17-11-22(2)12-18-27/h6-18,23H,5,19-21H2,1-4H3,(H,30,34)/t23-/m0/s1
InChIKeyBGDDIBYYSWPKFX-QHCPKHFHSA-N
MW537.68 g/mol
LogP4.14
Rot. Bonds12

About (2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 100524459) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID100524459
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H35N3O5S/c1-5-19-30-29(34)23(3)31(20-24-13-15-26(37-4)16-14-24)28(33)21-32(25-9-7-6-8-10-25)38(35,36)27-17-11-22(2)12-18-27/h6-18,23H,5,19-21H2,1-4H3,(H,30,34)/t23-/m0/s1
InChIKeyBGDDIBYYSWPKFX-QHCPKHFHSA-N
XLogP4.14
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132683596
(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
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100524491
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526092
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide
CID 132738830
2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
CID 132692800
2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132696548
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
CID 132683564
2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688094
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 100524459) is (2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is BGDDIBYYSWPKFX-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-5-19-30-29(34)23(3)31(20-24-13-15-26(37-4)16-14-24)28(33)21-32(25-9-7-6-8-10-25)38(35,36)27-17-11-22(2)12-18-27/h6-18,23H,5,19-21H2,1-4H3,(H,30,34)/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 537.68 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100524459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).