2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid

C29H31N3O5 — CID 44571525

IUPAC2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(=O)CC2)c(C)c1
InChIInChI=1S/C29H31N3O5/c1-16-12-17(2)25(18(3)13-16)32-29(37)30-24-15-21-7-5-4-6-20(21)14-23(24)27(34)31-26(28(35)36)19-8-10-22(33)11-9-19/h4-7,12-15,19,26H,8-11H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,37)
InChIKeyLDMYDNLCENLSDU-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.35
Rot. Bonds6

About 2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid

2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (PubChem CID 44571525) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
PubChem CID44571525
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(=O)CC2)c(C)c1
InChIInChI=1S/C29H31N3O5/c1-16-12-17(2)25(18(3)13-16)32-29(37)30-24-15-21-7-5-4-6-20(21)14-23(24)27(34)31-26(28(35)36)19-8-10-22(33)11-9-19/h4-7,12-15,19,26H,8-11H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,37)
InChIKeyLDMYDNLCENLSDU-UHFFFAOYSA-N
XLogP5.35
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (CID 44571525) is 2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(=O)CC2)c(C)c1.
What is the InChIKey of 2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The InChIKey is LDMYDNLCENLSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-16-12-17(2)25(18(3)13-16)32-29(37)30-24-15-21-7-5-4-6-20(21)14-23(24)27(34)31-26(28(35)36)19-8-10-22(33)11-9-19/h4-7,12-15,19,26H,8-11H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,37).
What are the key properties of 2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid has a molecular weight of 501.58 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 44571525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).