lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate

C28H33BrLiN3O6 — CID 159733827

IUPAClithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
SMILESCc1cc(Br)cc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1.O.[Li+].[OH-]
InChIInChI=1S/C28H30BrN3O4.Li.2H2O/c1-16-12-21(29)13-17(2)24(16)32-28(36)30-23-15-20-11-7-6-10-19(20)14-22(23)26(33)31-25(27(34)35)18-8-4-3-5-9-18;;;/h6-7,10-15,18,25H,3-5,8-9H2,1-2H3,(H,31,33)(H,34,35)(H2,30,32,36);;2*1H2/q;+1;;/p-1/t25-;;;/m0.../s1
InChIKeyNBORBBIKLWBNHS-VWIQTUQXSA-M
MW594.43 g/mol
LogP2.63
Rot. Bonds6

About lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate

lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate (PubChem CID 159733827) has the molecular formula C28H33BrLiN3O6 and a molecular weight of 594.43 g/mol. Its IUPAC name is lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
PubChem CID159733827
Molecular FormulaC28H33BrLiN3O6
Molecular Weight594.43 g/mol
Exact Mass593.17
IUPAC Namelithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
SMILESCc1cc(Br)cc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1.O.[Li+].[OH-]
InChIInChI=1S/C28H30BrN3O4.Li.2H2O/c1-16-12-21(29)13-17(2)24(16)32-28(36)30-23-15-20-11-7-6-10-19(20)14-22(23)26(33)31-25(27(34)35)18-8-4-3-5-9-18;;;/h6-7,10-15,18,25H,3-5,8-9H2,1-2H3,(H,31,33)(H,34,35)(H2,30,32,36);;2*1H2/q;+1;;/p-1/t25-;;;/m0.../s1
InChIKeyNBORBBIKLWBNHS-VWIQTUQXSA-M
XLogP2.63
TPSA169.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.43
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
CID 173162686
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 57462315
(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
CID 44560952
(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid
CID 57462396
2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
CID 69348202
methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate
CID 91354245
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide
CID 159184932
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid
CID 57462364

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate?
The IUPAC name of lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate (CID 159733827) is lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate?
The canonical SMILES for lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate is Cc1cc(Br)cc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1.O.[Li+].[OH-].
What is the InChIKey of lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate?
The InChIKey is NBORBBIKLWBNHS-VWIQTUQXSA-M. The full InChI is InChI=1S/C28H30BrN3O4.Li.2H2O/c1-16-12-21(29)13-17(2)24(16)32-28(36)30-23-15-20-11-7-6-10-19(20)14-22(23)26(33)31-25(27(34)35)18-8-4-3-5-9-18;;;/h6-7,10-15,18,25H,3-5,8-9H2,1-2H3,(H,31,33)(H,34,35)(H2,30,32,36);;2*1H2/q;+1;;/p-1/t25-;;;/m0.../s1.
What are the key properties of lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate?
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate has a molecular weight of 594.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate is sourced from PubChem (CID 159733827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).