lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C30H41LiN2O4S — CID 23692723

IUPAClithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1.[Li+]
InChIInChI=1S/C30H42N2O4S.Li/c1-21-9-7-8-12-25(21)27-18-23(19-31-24(20-36-2)17-22-10-5-4-6-11-22)13-14-26(27)29(33)32-28(30(34)35)15-16-37-3;/h7-9,12-14,18,22,24,28,31H,4-6,10-11,15-17,19-20H2,1-3H3,(H,32,33)(H,34,35);/q;+1/p-1/t24-,28-;/m0./s1
InChIKeySATNCYJGPZXHPU-JOFLZTHPSA-M
MW532.68 g/mol
LogP1.34
Rot. Bonds14

About lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 23692723) has the molecular formula C30H41LiN2O4S and a molecular weight of 532.68 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID23692723
Molecular FormulaC30H41LiN2O4S
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC Namelithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1.[Li+]
InChIInChI=1S/C30H42N2O4S.Li/c1-21-9-7-8-12-25(21)27-18-23(19-31-24(20-36-2)17-22-10-5-4-6-11-22)13-14-26(27)29(33)32-28(30(34)35)15-16-37-3;/h7-9,12-14,18,22,24,28,31H,4-6,10-11,15-17,19-20H2,1-3H3,(H,32,33)(H,34,35);/q;+1/p-1/t24-,28-;/m0./s1
InChIKeySATNCYJGPZXHPU-JOFLZTHPSA-M
XLogP1.34
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 23692723) is lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1.[Li+].
What is the InChIKey of lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is SATNCYJGPZXHPU-JOFLZTHPSA-M. The full InChI is InChI=1S/C30H42N2O4S.Li/c1-21-9-7-8-12-25(21)27-18-23(19-31-24(20-36-2)17-22-10-5-4-6-11-22)13-14-26(27)29(33)32-28(30(34)35)15-16-37-3;/h7-9,12-14,18,22,24,28,31H,4-6,10-11,15-17,19-20H2,1-3H3,(H,32,33)(H,34,35);/q;+1/p-1/t24-,28-;/m0./s1.
What are the key properties of lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 532.68 g/mol, XLogP of 1.34, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 23692723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).