(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid

C27H28ClN3O4 — CID 24824744

IUPAC(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
SMILESCc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C27H28ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h5-8,11-15,17,24H,2-4,9-10H2,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
InChIKeyJLZZODAWIHKLRO-DEOSSOPVSA-N
MW493.99 g/mol
LogP6.21
Rot. Bonds6

About (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid

(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid (PubChem CID 24824744) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
PubChem CID24824744
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Name(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
SMILESCc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C27H28ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h5-8,11-15,17,24H,2-4,9-10H2,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
InChIKeyJLZZODAWIHKLRO-DEOSSOPVSA-N
XLogP6.21
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid (CID 24824744) is (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid is Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid?
The InChIKey is JLZZODAWIHKLRO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h5-8,11-15,17,24H,2-4,9-10H2,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid?
(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid has a molecular weight of 493.99 g/mol, XLogP of 6.21, 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-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 24824744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).