(5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

C28H28N4O3S — CID 89486142

About (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

(5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 89486142) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• PubChem CID: 89486142
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• SMILES: CCCc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1
• InChI: InChI=1S/C28H28N4O3S/c1-3-5-18-9-11-29-24(14-18)32-25-13-17(2)12-22(31-25)23-16-30-27(36-23)28(35)10-4-6-19-15-20(26(33)34)7-8-21(19)28/h7-9,11-16,35H,3-6,10H2,1-2H3,(H,33,34)(H,29,31,32)/t28-/m1/s1
• InChIKey: QBCYRLIFPWZAFG-MUUNZHRXSA-N
• XLogP: 5.88
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The IUPAC name of (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 89486142) is (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

What is the SMILES notation for (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The canonical SMILES for (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is CCCc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1.

What is the InChIKey of (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The InChIKey is QBCYRLIFPWZAFG-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-3-5-18-9-11-29-24(14-18)32-25-13-17(2)12-22(31-25)23-16-30-27(36-23)28(35)10-4-6-19-15-20(26(33)34)7-8-21(19)28/h7-9,11-16,35H,3-6,10H2,1-2H3,(H,33,34)(H,29,31,32)/t28-/m1/s1.

What are the key properties of (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

(5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 500.62 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 89486142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).