(3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid

C24H33ClN4O2 — CID 135151836

About (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid

(3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid (PubChem CID 135151836) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid
• PubChem CID: 135151836
• Molecular Formula: C24H33ClN4O2
• Molecular Weight: 445.01 g/mol
• Exact Mass: 444.23
• IUPAC Name: (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid
• SMILES: CC(C)CN(c1ncc([C@H](C)CC(=O)O)cc1Nc1ccc(Cl)cn1)C1CCCCC1
• InChI: InChI=1S/C24H33ClN4O2/c1-16(2)15-29(20-7-5-4-6-8-20)24-21(28-22-10-9-19(25)14-26-22)12-18(13-27-24)17(3)11-23(30)31/h9-10,12-14,16-17,20H,4-8,11,15H2,1-3H3,(H,26,28)(H,30,31)/t17-/m1/s1
• InChIKey: DTYRZMYHCTYGMK-QGZVFWFLSA-N
• XLogP: 6.25
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.01
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid?

The IUPAC name of (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid (CID 135151836) is (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid.

What is the SMILES notation for (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid?

The canonical SMILES for (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid is CC(C)CN(c1ncc([C@H](C)CC(=O)O)cc1Nc1ccc(Cl)cn1)C1CCCCC1.

What is the InChIKey of (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid?

The InChIKey is DTYRZMYHCTYGMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H33ClN4O2/c1-16(2)15-29(20-7-5-4-6-8-20)24-21(28-22-10-9-19(25)14-26-22)12-18(13-27-24)17(3)11-23(30)31/h9-10,12-14,16-17,20H,4-8,11,15H2,1-3H3,(H,26,28)(H,30,31)/t17-/m1/s1.

What are the key properties of (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid?

(3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid has a molecular weight of 445.01 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 135151836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).