3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid

C36H39N7O4S — CID 139573540

About 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid

3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid (PubChem CID 139573540) has the molecular formula C36H39N7O4S and a molecular weight of 665.82 g/mol. Its IUPAC name is 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid
• PubChem CID: 139573540
• Molecular Formula: C36H39N7O4S
• Molecular Weight: 665.82 g/mol
• Exact Mass: 665.28
• IUPAC Name: 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid
• SMILES: Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1cccc2c1CCN2C(=O)C1=NC2CCN(CCC(=O)O)CC2S1
• InChI: InChI=1S/C36H39N7O4S/c1-22-25(4-2-6-28(22)40-34-33-24(8-12-38-34)18-23(20-39-33)19-37-13-17-44)26-5-3-7-30-27(26)9-16-43(30)36(47)35-41-29-10-14-42(15-11-32(45)46)21-31(29)48-35/h2-8,12,18,20,29,31,37,44H,9-11,13-17,19,21H2,1H3,(H,38,40)(H,45,46)
• InChIKey: QPAUQVNDBBKWDN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 143.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid?

The IUPAC name of 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid (CID 139573540) is 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid is Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1cccc2c1CCN2C(=O)C1=NC2CCN(CCC(=O)O)CC2S1.

What is the InChIKey of 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid?

The InChIKey is QPAUQVNDBBKWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4S/c1-22-25(4-2-6-28(22)40-34-33-24(8-12-38-34)18-23(20-39-33)19-37-13-17-44)26-5-3-7-30-27(26)9-16-43(30)36(47)35-41-29-10-14-42(15-11-32(45)46)21-31(29)48-35/h2-8,12,18,20,29,31,37,44H,9-11,13-17,19,21H2,1H3,(H,38,40)(H,45,46).

What are the key properties of 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid?

3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid has a molecular weight of 665.82 g/mol, XLogP of 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 139573540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).