4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C38H41N3O7S — CID 6674290

About 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6674290) has the molecular formula C38H41N3O7S and a molecular weight of 683.83 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6674290
• Molecular Formula: C38H41N3O7S
• Molecular Weight: 683.83 g/mol
• Exact Mass: 683.27
• IUPAC Name: 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H41N3O7S/c39-32-6-4-5-7-33(32)41-36(44)9-3-1-2-8-35(43)40-29-18-14-28(15-19-29)38-47-30(24-49-31-20-16-27(17-21-31)37(45)46)22-34(48-38)26-12-10-25(23-42)11-13-26/h4-7,10-21,30,34,38,42H,1-3,8-9,22-24,39H2,(H,40,43)(H,41,44)(H,45,46)/t30-,34+,38+/m1/s1
• InChIKey: YTKZVNHTWJQEEN-XFQGWCQUSA-N
• XLogP: 7.32
• TPSA: 160.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.83
LogP ≤ 5	7.32
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-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6674290) is 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is YTKZVNHTWJQEEN-XFQGWCQUSA-N. The full InChI is InChI=1S/C38H41N3O7S/c39-32-6-4-5-7-33(32)41-36(44)9-3-1-2-8-35(43)40-29-18-14-28(15-19-29)38-47-30(24-49-31-20-16-27(17-21-31)37(45)46)22-34(48-38)26-12-10-25(23-42)11-13-26/h4-7,10-21,30,34,38,42H,1-3,8-9,22-24,39H2,(H,40,43)(H,41,44)(H,45,46)/t30-,34+,38+/m1/s1.

What are the key properties of 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 683.83 g/mol, XLogP of 7.32, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6674290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).