CID 70226529

C25H27LiNO4S2 — CID 70226529

IUPAC—
SMILESCSCC[C@H](NC(=O)c1ccc(COCc2ccsc2)cc1-c1ccccc1C)C(=O)O.[Li]
InChIInChI=1S/C25H27NO4S2.Li/c1-17-5-3-4-6-20(17)22-13-18(14-30-15-19-9-12-32-16-19)7-8-21(22)24(27)26-23(25(28)29)10-11-31-2;/h3-9,12-13,16,23H,10-11,14-15H2,1-2H3,(H,26,27)(H,28,29);/t23-;/m0./s1
InChIKeyMIZIZZAIQIDKPE-BQAIUKQQSA-N
MW476.57 g/mol
LogP5.00
Rot. Bonds11

About CID 70226529

CID 70226529 (PubChem CID 70226529) has the molecular formula C25H27LiNO4S2 and a molecular weight of 476.57 g/mol.

Molecular Properties

Compound NameCID 70226529
PubChem CID70226529
Molecular FormulaC25H27LiNO4S2
Molecular Weight476.57 g/mol
Exact Mass476.15
IUPAC Name—
SMILESCSCC[C@H](NC(=O)c1ccc(COCc2ccsc2)cc1-c1ccccc1C)C(=O)O.[Li]
InChIInChI=1S/C25H27NO4S2.Li/c1-17-5-3-4-6-20(17)22-13-18(14-30-15-19-9-12-32-16-19)7-8-21(22)24(27)26-23(25(28)29)10-11-31-2;/h3-9,12-13,16,23H,10-11,14-15H2,1-2H3,(H,26,27)(H,28,29);/t23-;/m0./s1
InChIKeyMIZIZZAIQIDKPE-BQAIUKQQSA-N
XLogP5.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197
2-[[4-(furan-3-ylmethoxymethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014260
2-[[4-[(2-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014187
(2S)-2-[[4-[(5-methylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949706
(2S)-2-[[4-[[3-(dimethylamino)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20640695
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786

Frequently Asked Questions

What is the IUPAC name of CID 70226529?
The IUPAC name of CID 70226529 (CID 70226529) is not available.
What is the SMILES notation for CID 70226529?
The canonical SMILES for CID 70226529 is CSCC[C@H](NC(=O)c1ccc(COCc2ccsc2)cc1-c1ccccc1C)C(=O)O.[Li].
What is the InChIKey of CID 70226529?
The InChIKey is MIZIZZAIQIDKPE-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H27NO4S2.Li/c1-17-5-3-4-6-20(17)22-13-18(14-30-15-19-9-12-32-16-19)7-8-21(22)24(27)26-23(25(28)29)10-11-31-2;/h3-9,12-13,16,23H,10-11,14-15H2,1-2H3,(H,26,27)(H,28,29);/t23-;/m0./s1.
What are the key properties of CID 70226529?
CID 70226529 has a molecular weight of 476.57 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70226529 is sourced from PubChem (CID 70226529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).