(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid

C26H26ClN3O4 — CID 44560952

IUPAC(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
SMILESO=C(Nc1ccccc1Cl)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C26H26ClN3O4/c27-20-12-6-7-13-21(20)28-26(34)29-22-15-18-11-5-4-10-17(18)14-19(22)24(31)30-23(25(32)33)16-8-2-1-3-9-16/h4-7,10-16,23H,1-3,8-9H2,(H,30,31)(H,32,33)(H2,28,29,34)/t23-/m0/s1
InChIKeyJRUBKERWSNTXKV-QHCPKHFHSA-N
MW479.96 g/mol
LogP5.90
Rot. Bonds6

About (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid

(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid (PubChem CID 44560952) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
PubChem CID44560952
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
SMILESO=C(Nc1ccccc1Cl)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C26H26ClN3O4/c27-20-12-6-7-13-21(20)28-26(34)29-22-15-18-11-5-4-10-17(18)14-19(22)24(31)30-23(25(32)33)16-8-2-1-3-9-16/h4-7,10-16,23H,1-3,8-9H2,(H,30,31)(H,32,33)(H2,28,29,34)/t23-/m0/s1
InChIKeyJRUBKERWSNTXKV-QHCPKHFHSA-N
XLogP5.90
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid with MolForge

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Related Compounds

(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 57462315
(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
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
CID 173162686
2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
CID 69348202
methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 131738628
(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid
CID 57462396
3-(cyclohexylcarbamoylamino)naphthalene-2-carboxylic acid
CID 16777345
2-acetamido-N-(2-chlorophenyl)-2-cyclopentylacetamide
CID 42885299
methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
CID 90700745
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
CID 11649926

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid (CID 44560952) is (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid is O=C(Nc1ccccc1Cl)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid?
The InChIKey is JRUBKERWSNTXKV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c27-20-12-6-7-13-21(20)28-26(34)29-22-15-18-11-5-4-10-17(18)14-19(22)24(31)30-23(25(32)33)16-8-2-1-3-9-16/h4-7,10-16,23H,1-3,8-9H2,(H,30,31)(H,32,33)(H2,28,29,34)/t23-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid?
(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid has a molecular weight of 479.96 g/mol, XLogP of 5.90, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 44560952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).