2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid

C30H34N4O4 — CID 69435486

IUPAC2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccccc3)cnc2C(=O)N(CC(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C30H34N4O4/c1-19-14-20(2)27(21(3)15-19)33-30(38)32-25-16-23(22-10-6-4-7-11-22)17-31-28(25)29(37)34(18-26(35)36)24-12-8-5-9-13-24/h4,6-7,10-11,14-17,24H,5,8-9,12-13,18H2,1-3H3,(H,35,36)(H2,32,33,38)
InChIKeyOYDUJRKEBGBHRO-UHFFFAOYSA-N
MW514.63 g/mol
LogP6.18
Rot. Bonds7

About 2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid

2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 69435486) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid
PubChem CID69435486
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccccc3)cnc2C(=O)N(CC(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C30H34N4O4/c1-19-14-20(2)27(21(3)15-19)33-30(38)32-25-16-23(22-10-6-4-7-11-22)17-31-28(25)29(37)34(18-26(35)36)24-12-8-5-9-13-24/h4,6-7,10-11,14-17,24H,5,8-9,12-13,18H2,1-3H3,(H,35,36)(H2,32,33,38)
InChIKeyOYDUJRKEBGBHRO-UHFFFAOYSA-N
XLogP6.18
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid (CID 69435486) is 2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccccc3)cnc2C(=O)N(CC(=O)O)C2CCCCC2)c(C)c1.
What is the InChIKey of 2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is OYDUJRKEBGBHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-19-14-20(2)27(21(3)15-19)33-30(38)32-25-16-23(22-10-6-4-7-11-22)17-31-28(25)29(37)34(18-26(35)36)24-12-8-5-9-13-24/h4,6-7,10-11,14-17,24H,5,8-9,12-13,18H2,1-3H3,(H,35,36)(H2,32,33,38).
What are the key properties of 2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid?
2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 514.63 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 69435486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).