(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid

C25H36N4O2S — CID 126722190

About (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid

(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid (PubChem CID 126722190) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
• PubChem CID: 126722190
• Molecular Formula: C25H36N4O2S
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.26
• IUPAC Name: (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
• SMILES: CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nnc(C2CC2)s1)C1CCCCC1
• InChI: InChI=1S/C25H36N4O2S/c1-16(2)15-29(20-7-5-4-6-8-20)22-12-11-19(17(3)13-23(30)31)14-21(22)26-25-28-27-24(32-25)18-9-10-18/h11-12,14,16-18,20H,4-10,13,15H2,1-3H3,(H,26,28)(H,30,31)/t17-/m1/s1
• InChIKey: VIJOAHNDMGHFDI-QGZVFWFLSA-N
• XLogP: 6.53
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?

The IUPAC name of (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid (CID 126722190) is (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid.

What is the SMILES notation for (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?

The canonical SMILES for (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid is CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nnc(C2CC2)s1)C1CCCCC1.

What is the InChIKey of (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?

The InChIKey is VIJOAHNDMGHFDI-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-16(2)15-29(20-7-5-4-6-8-20)22-12-11-19(17(3)13-23(30)31)14-21(22)26-25-28-27-24(32-25)18-9-10-18/h11-12,14,16-18,20H,4-10,13,15H2,1-3H3,(H,26,28)(H,30,31)/t17-/m1/s1.

What are the key properties of (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?

(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid has a molecular weight of 456.66 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 126722190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).