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

C28H28N4O4S — CID 70977971

IUPAC(5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCCCOc1ccnc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1
InChIInChI=1S/C28H28N4O4S/c1-3-11-36-20-8-10-29-24(15-20)32-25-13-17(2)12-22(31-25)23-16-30-27(37-23)28(35)9-4-5-18-14-19(26(33)34)6-7-21(18)28/h6-8,10,12-16,35H,3-5,9,11H2,1-2H3,(H,33,34)(H,29,31,32)/t28-/m0/s1
InChIKeyPEXQTXYLITWTFY-NDEPHWFRSA-N
MW516.62 g/mol
LogP5.71
Rot. Bonds8

About (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propoxy-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-propoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70977971) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propoxy-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-propoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID70977971
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Name(5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCCCOc1ccnc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1
InChIInChI=1S/C28H28N4O4S/c1-3-11-36-20-8-10-29-24(15-20)32-25-13-17(2)12-22(31-25)23-16-30-27(37-23)28(35)9-4-5-18-14-19(26(33)34)6-7-21(18)28/h6-8,10,12-16,35H,3-5,9,11H2,1-2H3,(H,33,34)(H,29,31,32)/t28-/m0/s1
InChIKeyPEXQTXYLITWTFY-NDEPHWFRSA-N
XLogP5.71
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propoxy-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-propoxy-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-propoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70977971) is (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propoxy-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-propoxy-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-propoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is CCCOc1ccnc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1.
What is the InChIKey of (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is PEXQTXYLITWTFY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-3-11-36-20-8-10-29-24(15-20)32-25-13-17(2)12-22(31-25)23-16-30-27(37-23)28(35)9-4-5-18-14-19(26(33)34)6-7-21(18)28/h6-8,10,12-16,35H,3-5,9,11H2,1-2H3,(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-propoxy-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-propoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 516.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70977971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).