lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide

C58H65LiN4O13S2 — CID 167637845

IUPAClithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide
SMILESC#CCN(c1ccc(N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)[C@@H](C)CC(=O)O.C#CCN(c1ccc(N(CC(=O)OC)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)[C@@H](C)CC(=O)OC.[Li+].[OH-]
InChIInChI=1S/C30H34N2O6S.C28H30N2O6S.Li.H2O/c1-8-15-31(23(5)18-28(33)37-6)26-13-14-27(25-12-10-9-11-24(25)26)32(19-29(34)38-7)39(35,36)30-21(3)16-20(2)17-22(30)4;1-6-13-29(21(5)16-26(31)32)24-11-12-25(23-10-8-7-9-22(23)24)30(17-27(33)34)37(35,36)28-19(3)14-18(2)15-20(28)4;;/h1,9-14,16-17,23H,15,18-19H2,2-7H3;1,7-12,14-15,21H,13,16-17H2,2-5H3,(H,31,32)(H,33,34);;1H2/q;;+1;/p-1/t23-;21-;;/m00../s1
InChIKeyOSQZDTUMLUYWTP-VQGYVCOISA-M
MW1097.25 g/mol
LogP5.70
Rot. Bonds20

About lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide

lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide (PubChem CID 167637845) has the molecular formula C58H65LiN4O13S2 and a molecular weight of 1097.25 g/mol. Its IUPAC name is lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide.

Molecular Properties

Compound Namelithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide
PubChem CID167637845
Molecular FormulaC58H65LiN4O13S2
Molecular Weight1097.25 g/mol
Exact Mass1096.41
IUPAC Namelithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide
SMILESC#CCN(c1ccc(N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)[C@@H](C)CC(=O)O.C#CCN(c1ccc(N(CC(=O)OC)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)[C@@H](C)CC(=O)OC.[Li+].[OH-]
InChIInChI=1S/C30H34N2O6S.C28H30N2O6S.Li.H2O/c1-8-15-31(23(5)18-28(33)37-6)26-13-14-27(25-12-10-9-11-24(25)26)32(19-29(34)38-7)39(35,36)30-21(3)16-20(2)17-22(30)4;1-6-13-29(21(5)16-26(31)32)24-11-12-25(23-10-8-7-9-22(23)24)30(17-27(33)34)37(35,36)28-19(3)14-18(2)15-20(28)4;;/h1,9-14,16-17,23H,15,18-19H2,2-7H3;1,7-12,14-15,21H,13,16-17H2,2-5H3,(H,31,32)(H,33,34);;1H2/q;;+1;/p-1/t23-;21-;;/m00../s1
InChIKeyOSQZDTUMLUYWTP-VQGYVCOISA-M
XLogP5.70
TPSA238.44 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.25
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide with MolForge

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Related Compounds

methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 166999075
methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 170241949
methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 166999243
(3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid
CID 150238640
dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;methyl (3S)-3-[[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;oxido formate
CID 167559094
methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate
CID 135315491
2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid
CID 154584182
1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene
CID 175024240
(2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid
CID 155536779
methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 170241514
methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate
CID 164842852
2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid
CID 154584168

Frequently Asked Questions

What is the IUPAC name of lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide?
The IUPAC name of lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide (CID 167637845) is lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide.
What is the SMILES notation for lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide?
The canonical SMILES for lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide is C#CCN(c1ccc(N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)[C@@H](C)CC(=O)O.C#CCN(c1ccc(N(CC(=O)OC)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)[C@@H](C)CC(=O)OC.[Li+].[OH-].
What is the InChIKey of lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide?
The InChIKey is OSQZDTUMLUYWTP-VQGYVCOISA-M. The full InChI is InChI=1S/C30H34N2O6S.C28H30N2O6S.Li.H2O/c1-8-15-31(23(5)18-28(33)37-6)26-13-14-27(25-12-10-9-11-24(25)26)32(19-29(34)38-7)39(35,36)30-21(3)16-20(2)17-22(30)4;1-6-13-29(21(5)16-26(31)32)24-11-12-25(23-10-8-7-9-22(23)24)30(17-27(33)34)37(35,36)28-19(3)14-18(2)15-20(28)4;;/h1,9-14,16-17,23H,15,18-19H2,2-7H3;1,7-12,14-15,21H,13,16-17H2,2-5H3,(H,31,32)(H,33,34);;1H2/q;;+1;/p-1/t23-;21-;;/m00../s1.
What are the key properties of lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide?
lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide has a molecular weight of 1097.25 g/mol, XLogP of 5.70, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide is sourced from PubChem (CID 167637845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).