(2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane

C29H33N5O4S — CID 158201261

About (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane

(2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane (PubChem CID 158201261) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane
• PubChem CID: 158201261
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane
• SMILES: Cn1cc2cc(C(=O)N[C@@H](Cc3ccc(OCCCc4ccc5c(n4)NCCC5)cc3)C(=O)O)ccc2n1.S
• InChI: InChI=1S/C29H31N5O4.H2S/c1-34-18-22-17-21(9-13-25(22)33-34)28(35)32-26(29(36)37)16-19-6-11-24(12-7-19)38-15-3-5-23-10-8-20-4-2-14-30-27(20)31-23;/h6-13,17-18,26H,2-5,14-16H2,1H3,(H,30,31)(H,32,35)(H,36,37);1H2/t26-;/m0./s1
• InChIKey: GAYQTDPWGCWLOG-SNYZSRNZSA-N
• XLogP: 3.88
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane?

The IUPAC name of (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane (CID 158201261) is (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane.

What is the SMILES notation for (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane?

The canonical SMILES for (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane is Cn1cc2cc(C(=O)N[C@@H](Cc3ccc(OCCCc4ccc5c(n4)NCCC5)cc3)C(=O)O)ccc2n1.S.

What is the InChIKey of (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane?

The InChIKey is GAYQTDPWGCWLOG-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H31N5O4.H2S/c1-34-18-22-17-21(9-13-25(22)33-34)28(35)32-26(29(36)37)16-19-6-11-24(12-7-19)38-15-3-5-23-10-8-20-4-2-14-30-27(20)31-23;/h6-13,17-18,26H,2-5,14-16H2,1H3,(H,30,31)(H,32,35)(H,36,37);1H2/t26-;/m0./s1.

What are the key properties of (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane?

(2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane has a molecular weight of 547.68 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane is sourced from PubChem (CID 158201261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).