(2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid

About (2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 171422931) has the molecular formula C28H30N2O10S and a molecular weight of 586.62 g/mol. Its IUPAC name is (2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name	(2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID	171422931
Molecular Formula	C28H30N2O10S
Molecular Weight	586.62 g/mol
Exact Mass	586.16
IUPAC Name	(2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILES	COc1cc2cc(C(=O)CCC(=O)O)sc2nc1OCCCOc1cc2c(cc1O)CN(C(=O)C[C@H](C)C(=O)O)C2
InChI	InChI=1S/C28H30N2O10S/c1-15(28(36)37)8-24(33)30-13-17-9-20(32)21(11-18(17)14-30)39-6-3-7-40-26-22(38-2)10-16-12-23(41-27(16)29-26)19(31)4-5-25(34)35/h9-12,15,32H,3-8,13-14H2,1-2H3,(H,34,35)(H,36,37)/t15-/m0/s1
InChIKey	INFBEKSMDCAZNR-HNNXBMFYSA-N
XLogP	3.86
TPSA	172.79 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 171422931) is (2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2cc(C(=O)CCC(=O)O)sc2nc1OCCCOc1cc2c(cc1O)CN(C(=O)C[C@H](C)C(=O)O)C2.

What is the InChIKey of (2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is INFBEKSMDCAZNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H30N2O10S/c1-15(28(36)37)8-24(33)30-13-17-9-20(32)21(11-18(17)14-30)39-6-3-7-40-26-22(38-2)10-16-12-23(41-27(16)29-26)19(31)4-5-25(34)35/h9-12,15,32H,3-8,13-14H2,1-2H3,(H,34,35)(H,36,37)/t15-/m0/s1.

What are the key properties of (2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

(2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 586.62 g/mol, XLogP of 3.86, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 171422931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).