(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid

C28H32N4O4 — CID 57462396

IUPAC(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2nc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C28H32N4O4/c1-16-13-17(2)23(18(3)14-16)31-28(36)32-25-21(15-20-11-7-8-12-22(20)29-25)26(33)30-24(27(34)35)19-9-5-4-6-10-19/h7-8,11-15,19,24H,4-6,9-10H2,1-3H3,(H,30,33)(H,34,35)(H2,29,31,32,36)/t24-/m0/s1
InChIKeyAUVHTIOJRWCHHW-DEOSSOPVSA-N
MW488.59 g/mol
LogP5.57
Rot. Bonds6

About (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid (PubChem CID 57462396) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid
PubChem CID57462396
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2nc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C28H32N4O4/c1-16-13-17(2)23(18(3)14-16)31-28(36)32-25-21(15-20-11-7-8-12-22(20)29-25)26(33)30-24(27(34)35)19-9-5-4-6-10-19/h7-8,11-15,19,24H,4-6,9-10H2,1-3H3,(H,30,33)(H,34,35)(H2,29,31,32,36)/t24-/m0/s1
InChIKeyAUVHTIOJRWCHHW-DEOSSOPVSA-N
XLogP5.57
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
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
2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
CID 173162686
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
CID 11692542
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 57462315
(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 11585186
(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
CID 44560952
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
CID 90951483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid (CID 57462396) is (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid is Cc1cc(C)c(NC(=O)Nc2nc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid?
The InChIKey is AUVHTIOJRWCHHW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-16-13-17(2)23(18(3)14-16)31-28(36)32-25-21(15-20-11-7-8-12-22(20)29-25)26(33)30-24(27(34)35)19-9-5-4-6-10-19/h7-8,11-15,19,24H,4-6,9-10H2,1-3H3,(H,30,33)(H,34,35)(H2,29,31,32,36)/t24-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid has a molecular weight of 488.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 57462396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).