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

C29H28N4O3S — CID 89485831

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

(5S)-5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 89485831) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is (5S)-5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• PubChem CID: 89485831
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: (5S)-5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• SMILES: Cc1cc(Nc2cc(C3CCC3)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
• InChI: InChI=1S/C29H28N4O3S/c1-17-12-23(32-26(13-17)33-25-15-19(9-11-30-25)18-4-2-5-18)24-16-31-28(37-24)29(36)10-3-6-20-14-21(27(34)35)7-8-22(20)29/h7-9,11-16,18,36H,2-6,10H2,1H3,(H,34,35)(H,30,32,33)/t29-/m0/s1
• InChIKey: NBFTVJLMSCIABA-LJAQVGFWSA-N
• XLogP: 6.19
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 89485831) is (5S)-5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

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

The canonical SMILES for (5S)-5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(C3CCC3)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.

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

The InChIKey is NBFTVJLMSCIABA-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-17-12-23(32-26(13-17)33-25-15-19(9-11-30-25)18-4-2-5-18)24-16-31-28(37-24)29(36)10-3-6-20-14-21(27(34)35)7-8-22(20)29/h7-9,11-16,18,36H,2-6,10H2,1H3,(H,34,35)(H,30,32,33)/t29-/m0/s1.

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

(5S)-5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 512.64 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 89485831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).