CID 172865368

C36H46LiN2O5S2 — CID 172865368

IUPAC—
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C.[Li]
InChIInChI=1S/C36H46N2O5S2.Li/c1-27-13-10-11-19-31(27)33-25-29(20-21-32(33)35(39)37-34(22-24-44-3)36(40)43-2)26-38(23-12-16-28-14-6-4-7-15-28)45(41,42)30-17-8-5-9-18-30;/h5,8-11,13,17-21,25,28,34H,4,6-7,12,14-16,22-24,26H2,1-3H3,(H,37,39);/t34-;/m0./s1
InChIKeyZXMDGSZZWLIVTL-GXUZKUJRSA-N
MW657.85 g/mol
LogP6.86
Rot. Bonds15

About CID 172865368

CID 172865368 (PubChem CID 172865368) has the molecular formula C36H46LiN2O5S2 and a molecular weight of 657.85 g/mol.

Molecular Properties

Compound NameCID 172865368
PubChem CID172865368
Molecular FormulaC36H46LiN2O5S2
Molecular Weight657.85 g/mol
Exact Mass657.30
IUPAC Name—
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C.[Li]
InChIInChI=1S/C36H46N2O5S2.Li/c1-27-13-10-11-19-31(27)33-25-29(20-21-32(33)35(39)37-34(22-24-44-3)36(40)43-2)26-38(23-12-16-28-14-6-4-7-15-28)45(41,42)30-17-8-5-9-18-30;/h5,8-11,13,17-21,25,28,34H,4,6-7,12,14-16,22-24,26H2,1-3H3,(H,37,39);/t34-;/m0./s1
InChIKeyZXMDGSZZWLIVTL-GXUZKUJRSA-N
XLogP6.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698941
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733
methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91035284
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10769893
(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91457455
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
CID 59953474
methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91135185
methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
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Frequently Asked Questions

What is the IUPAC name of CID 172865368?
The IUPAC name of CID 172865368 (CID 172865368) is not available.
What is the SMILES notation for CID 172865368?
The canonical SMILES for CID 172865368 is COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C.[Li].
What is the InChIKey of CID 172865368?
The InChIKey is ZXMDGSZZWLIVTL-GXUZKUJRSA-N. The full InChI is InChI=1S/C36H46N2O5S2.Li/c1-27-13-10-11-19-31(27)33-25-29(20-21-32(33)35(39)37-34(22-24-44-3)36(40)43-2)26-38(23-12-16-28-14-6-4-7-15-28)45(41,42)30-17-8-5-9-18-30;/h5,8-11,13,17-21,25,28,34H,4,6-7,12,14-16,22-24,26H2,1-3H3,(H,37,39);/t34-;/m0./s1.
What are the key properties of CID 172865368?
CID 172865368 has a molecular weight of 657.85 g/mol, XLogP of 6.86, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172865368 is sourced from PubChem (CID 172865368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).