sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C33H43N2NaO6S — CID 23708727

IUPACsodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1)C1CCCN1C1CCCCC1.[Na+]
InChIInChI=1S/C33H44N2O6S.Na/c1-22-10-7-8-13-25(22)27-20-23(15-16-26(27)31(36)34-28(32(37)38)17-19-42-3)21-41-30(33(39)40-2)29-14-9-18-35(29)24-11-5-4-6-12-24;/h7-8,10,13,15-16,20,24,28-30H,4-6,9,11-12,14,17-19,21H2,1-3H3,(H,34,36)(H,37,38);/q;+1/p-1/t28-,29?,30?;/m0./s1
InChIKeyBZIXIXKRMDEQBG-CYWXJVENSA-M
MW618.77 g/mol
LogP1.12
Rot. Bonds13

About sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 23708727) has the molecular formula C33H43N2NaO6S and a molecular weight of 618.77 g/mol. Its IUPAC name is sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namesodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID23708727
Molecular FormulaC33H43N2NaO6S
Molecular Weight618.77 g/mol
Exact Mass618.27
IUPAC Namesodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1)C1CCCN1C1CCCCC1.[Na+]
InChIInChI=1S/C33H44N2O6S.Na/c1-22-10-7-8-13-25(22)27-20-23(15-16-26(27)31(36)34-28(32(37)38)17-19-42-3)21-41-30(33(39)40-2)29-14-9-18-35(29)24-11-5-4-6-12-24;/h7-8,10,13,15-16,20,24,28-30H,4-6,9,11-12,14,17-19,21H2,1-3H3,(H,34,36)(H,37,38);/q;+1/p-1/t28-,29?,30?;/m0./s1
InChIKeyBZIXIXKRMDEQBG-CYWXJVENSA-M
XLogP1.12
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.77
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931203
lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70225344
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949336
(2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70226451
methyl 2-[[4-[3-(cyclohexylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699770
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949015
2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648744
methyl (2S)-2-[[4-[[(2S)-1-cyclobutyloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949274
lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948656
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 23708727) is sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1)C1CCCN1C1CCCCC1.[Na+].
What is the InChIKey of sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is BZIXIXKRMDEQBG-CYWXJVENSA-M. The full InChI is InChI=1S/C33H44N2O6S.Na/c1-22-10-7-8-13-25(22)27-20-23(15-16-26(27)31(36)34-28(32(37)38)17-19-42-3)21-41-30(33(39)40-2)29-14-9-18-35(29)24-11-5-4-6-12-24;/h7-8,10,13,15-16,20,24,28-30H,4-6,9,11-12,14,17-19,21H2,1-3H3,(H,34,36)(H,37,38);/q;+1/p-1/t28-,29?,30?;/m0./s1.
What are the key properties of sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 618.77 g/mol, XLogP of 1.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 23708727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).