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

C28H28N4O3S — CID 89485871

IUPAC(5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)C)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C28H28N4O3S/c1-16(2)18-8-10-29-24(14-18)32-25-12-17(3)11-22(31-25)23-15-30-27(36-23)28(35)9-4-5-19-13-20(26(33)34)6-7-21(19)28/h6-8,10-16,35H,4-5,9H2,1-3H3,(H,33,34)(H,29,31,32)/t28-/m0/s1
InChIKeyKKTVBURDGTYPDU-NDEPHWFRSA-N
MW500.62 g/mol
LogP6.05
Rot. Bonds6

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

(5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 89485871) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID89485871
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name(5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)C)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C28H28N4O3S/c1-16(2)18-8-10-29-24(14-18)32-25-12-17(3)11-22(31-25)23-15-30-27(36-23)28(35)9-4-5-19-13-20(26(33)34)6-7-21(19)28/h6-8,10-16,35H,4-5,9H2,1-3H3,(H,33,34)(H,29,31,32)/t28-/m0/s1
InChIKeyKKTVBURDGTYPDU-NDEPHWFRSA-N
XLogP6.05
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 89485871) is (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(C(C)C)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.
What is the InChIKey of (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is KKTVBURDGTYPDU-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-16(2)18-8-10-29-24(14-18)32-25-12-17(3)11-22(31-25)23-15-30-27(36-23)28(35)9-4-5-19-13-20(26(33)34)6-7-21(19)28/h6-8,10-16,35H,4-5,9H2,1-3H3,(H,33,34)(H,29,31,32)/t28-/m0/s1.
What are the key properties of (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
(5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-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 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 89485871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).