4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C46H49N3O7S — CID 6677941

About 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6677941) has the molecular formula C46H49N3O7S and a molecular weight of 787.98 g/mol. Its IUPAC name is 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6677941
• Molecular Formula: C46H49N3O7S
• Molecular Weight: 787.98 g/mol
• Exact Mass: 787.33
• IUPAC Name: 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C46H49N3O7S/c47-40-13-5-6-14-41(40)49-44(52)16-4-2-1-3-15-43(51)48-28-32-9-7-10-35(25-32)36-11-8-12-37(26-36)46-55-38(30-57-39-23-21-34(22-24-39)45(53)54)27-42(56-46)33-19-17-31(29-50)18-20-33/h5-14,17-26,38,42,46,50H,1-4,15-16,27-30,47H2,(H,48,51)(H,49,52)(H,53,54)/t38-,42+,46+/m0/s1
• InChIKey: OZBRRLMNSCJNNI-GVJJTRIUSA-N
• XLogP: 9.06
• TPSA: 160.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.98
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6677941) is 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is OZBRRLMNSCJNNI-GVJJTRIUSA-N. The full InChI is InChI=1S/C46H49N3O7S/c47-40-13-5-6-14-41(40)49-44(52)16-4-2-1-3-15-43(51)48-28-32-9-7-10-35(25-32)36-11-8-12-37(26-36)46-55-38(30-57-39-23-21-34(22-24-39)45(53)54)27-42(56-46)33-19-17-31(29-50)18-20-33/h5-14,17-26,38,42,46,50H,1-4,15-16,27-30,47H2,(H,48,51)(H,49,52)(H,53,54)/t38-,42+,46+/m0/s1.

What are the key properties of 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 787.98 g/mol, XLogP of 9.06, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6677941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).