[4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid

C27H32N4O8 — CID 66646983

About [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid

[4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid (PubChem CID 66646983) has the molecular formula C27H32N4O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid
• PubChem CID: 66646983
• Molecular Formula: C27H32N4O8
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.22
• IUPAC Name: [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid
• SMILES: COCCCn1c(=O)oc2ccc(-c3ccc(CC(NC(=O)C4(NC(=O)O)CCOCC4)C(N)=O)cc3)cc21
• InChI: InChI=1S/C27H32N4O8/c1-37-12-2-11-31-21-16-19(7-8-22(21)39-26(31)36)18-5-3-17(4-6-18)15-20(23(28)32)29-24(33)27(30-25(34)35)9-13-38-14-10-27/h3-8,16,20,30H,2,9-15H2,1H3,(H2,28,32)(H,29,33)(H,34,35)
• InChIKey: ISLNQGARHBMXTK-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 175.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid?

The IUPAC name of [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid (CID 66646983) is [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid.

What is the SMILES notation for [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid?

The canonical SMILES for [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid is COCCCn1c(=O)oc2ccc(-c3ccc(CC(NC(=O)C4(NC(=O)O)CCOCC4)C(N)=O)cc3)cc21.

What is the InChIKey of [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid?

The InChIKey is ISLNQGARHBMXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O8/c1-37-12-2-11-31-21-16-19(7-8-22(21)39-26(31)36)18-5-3-17(4-6-18)15-20(23(28)32)29-24(33)27(30-25(34)35)9-13-38-14-10-27/h3-8,16,20,30H,2,9-15H2,1H3,(H2,28,32)(H,29,33)(H,34,35).

What are the key properties of [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid?

[4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid has a molecular weight of 540.57 g/mol, XLogP of 1.63, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-amino-3-[4-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 66646983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).