lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide

C29H33LiN4O5 — CID 159184932

IUPAClithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide
SMILESCc1cccc(C)c1NC(=O)Nc1cc(-c2cccnc2)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1.[Li+].[OH-]
InChIInChI=1S/C29H32N4O4.Li.H2O/c1-18-8-6-9-19(2)25(18)33-29(37)31-24-16-21(22-12-7-15-30-17-22)13-14-23(24)27(34)32-26(28(35)36)20-10-4-3-5-11-20;;/h6-9,12-17,20,26H,3-5,10-11H2,1-2H3,(H,32,34)(H,35,36)(H2,31,33,37);;1H2/q;+1;/p-1/t26-;;/m0../s1
InChIKeyKNJDRFIRDHKYPM-ROPHLPQBSA-M
MW524.55 g/mol
LogP2.60
Rot. Bonds7

About lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide

lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide (PubChem CID 159184932) has the molecular formula C29H33LiN4O5 and a molecular weight of 524.55 g/mol. Its IUPAC name is lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide.

Molecular Properties

Compound Namelithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide
PubChem CID159184932
Molecular FormulaC29H33LiN4O5
Molecular Weight524.55 g/mol
Exact Mass524.26
IUPAC Namelithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide
SMILESCc1cccc(C)c1NC(=O)Nc1cc(-c2cccnc2)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1.[Li+].[OH-]
InChIInChI=1S/C29H32N4O4.Li.H2O/c1-18-8-6-9-19(2)25(18)33-29(37)31-24-16-21(22-12-7-15-30-17-22)13-14-23(24)27(34)32-26(28(35)36)20-10-4-3-5-11-20;;/h6-9,12-17,20,26H,3-5,10-11H2,1-2H3,(H,32,34)(H,35,36)(H2,31,33,37);;1H2/q;+1;/p-1/t26-;;/m0../s1
InChIKeyKNJDRFIRDHKYPM-ROPHLPQBSA-M
XLogP2.60
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate
CID 91559667
(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid
CID 57462364
2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
CID 69348202
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
CID 11692542
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 11585186
(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69434491
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid
CID 69433969

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide?
The IUPAC name of lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide (CID 159184932) is lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide.
What is the SMILES notation for lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide?
The canonical SMILES for lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide is Cc1cccc(C)c1NC(=O)Nc1cc(-c2cccnc2)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1.[Li+].[OH-].
What is the InChIKey of lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide?
The InChIKey is KNJDRFIRDHKYPM-ROPHLPQBSA-M. The full InChI is InChI=1S/C29H32N4O4.Li.H2O/c1-18-8-6-9-19(2)25(18)33-29(37)31-24-16-21(22-12-7-15-30-17-22)13-14-23(24)27(34)32-26(28(35)36)20-10-4-3-5-11-20;;/h6-9,12-17,20,26H,3-5,10-11H2,1-2H3,(H,32,34)(H,35,36)(H2,31,33,37);;1H2/q;+1;/p-1/t26-;;/m0../s1.
What are the key properties of lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide?
lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide has a molecular weight of 524.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide is sourced from PubChem (CID 159184932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).