3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid

C27H30N4O5S — CID 163501643

About 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid

3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid (PubChem CID 163501643) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid
• PubChem CID: 163501643
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid
• SMILES: [H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2=Nc3ccccc3C2=S(=C)=O)C(=O)O)cc1
• InChI: InChI=1S/C27H30N4O5S/c1-37(36)25-20-8-5-6-9-21(20)30-24(25)26(33)31-22(27(34)35)16-18-13-11-17(12-14-18)15-19(32)7-3-2-4-10-23(28)29/h5-6,8-9,11-14,22H,1-4,7,10,15-16H2,(H3,28,29)(H,31,33)(H,34,35)
• InChIKey: NDLJPMMQXKAMHP-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 162.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid (CID 163501643) is 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid is [H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2=Nc3ccccc3C2=S(=C)=O)C(=O)O)cc1.

What is the InChIKey of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid?

The InChIKey is NDLJPMMQXKAMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-37(36)25-20-8-5-6-9-21(20)30-24(25)26(33)31-22(27(34)35)16-18-13-11-17(12-14-18)15-19(32)7-3-2-4-10-23(28)29/h5-6,8-9,11-14,22H,1-4,7,10,15-16H2,(H3,28,29)(H,31,33)(H,34,35).

What are the key properties of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid?

3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid has a molecular weight of 522.63 g/mol, XLogP of 2.28, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 163501643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).