(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C25H35N3O6S — CID 100532273

IUPAC(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O6S/c1-6-15-26-25(30)19(2)27(16-14-20-10-8-7-9-11-20)24(29)18-28(35(5,31)32)22-17-21(33-3)12-13-23(22)34-4/h7-13,17,19H,6,14-16,18H2,1-5H3,(H,26,30)/t19-/m0/s1
InChIKeyQZXUOOCZNUYFSU-IBGZPJMESA-N
MW505.64 g/mol
LogP2.46
Rot. Bonds13

About (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100532273) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100532273
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O6S/c1-6-15-26-25(30)19(2)27(16-14-20-10-8-7-9-11-20)24(29)18-28(35(5,31)32)22-17-21(33-3)12-13-23(22)34-4/h7-13,17,19H,6,14-16,18H2,1-5H3,(H,26,30)/t19-/m0/s1
InChIKeyQZXUOOCZNUYFSU-IBGZPJMESA-N
XLogP2.46
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132680679
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630946
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125101592
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132683021
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132944035
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132680689
N-ethyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132676236
N-butan-2-yl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132730893
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132678624
2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678646
(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532027
2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 132727014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100532273) is (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is QZXUOOCZNUYFSU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-6-15-26-25(30)19(2)27(16-14-20-10-8-7-9-11-20)24(29)18-28(35(5,31)32)22-17-21(33-3)12-13-23(22)34-4/h7-13,17,19H,6,14-16,18H2,1-5H3,(H,26,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 505.64 g/mol, XLogP of 2.46, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100532273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).