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

C30H34N4O4S — CID 159586372

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

(2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane (PubChem CID 159586372) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is (2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane.

Molecular Properties

• Compound Name: (2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane
• PubChem CID: 159586372
• Molecular Formula: C30H34N4O4S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.23
• IUPAC Name: (2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane
• SMILES: Cn1ncc2ccc(C(=O)N[C@@H](Cc3ccc(OCCCc4ccc5c(n4)CCCC5)cc3)C(=O)O)cc21.S
• InChI: InChI=1S/C30H32N4O4.H2S/c1-34-28-18-22(10-11-23(28)19-31-34)29(35)33-27(30(36)37)17-20-8-14-25(15-9-20)38-16-4-6-24-13-12-21-5-2-3-7-26(21)32-24;/h8-15,18-19,27H,2-7,16-17H2,1H3,(H,33,35)(H,36,37);1H2/t27-;/m0./s1
• InChIKey: MJQYUPGLYGJZRZ-YCBFMBTMSA-N
• XLogP: 4.40
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane (CID 159586372) is (2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane.

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

The canonical SMILES for (2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane is Cn1ncc2ccc(C(=O)N[C@@H](Cc3ccc(OCCCc4ccc5c(n4)CCCC5)cc3)C(=O)O)cc21.S.

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

The InChIKey is MJQYUPGLYGJZRZ-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H32N4O4.H2S/c1-34-28-18-22(10-11-23(28)19-31-34)29(35)33-27(30(36)37)17-20-8-14-25(15-9-20)38-16-4-6-24-13-12-21-5-2-3-7-26(21)32-24;/h8-15,18-19,27H,2-7,16-17H2,1H3,(H,33,35)(H,36,37);1H2/t27-;/m0./s1.

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

(2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane has a molecular weight of 546.69 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane is sourced from PubChem (CID 159586372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).