2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid

C31H22N4O7 — CID 135341108

About 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid

2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid (PubChem CID 135341108) has the molecular formula C31H22N4O7 and a molecular weight of 562.54 g/mol. Its IUPAC name is 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
• PubChem CID: 135341108
• Molecular Formula: C31H22N4O7
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.15
• IUPAC Name: 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
• SMILES: O=C(O)Cc1ccc2oc(-c3cccc(NC(=O)Nc4cccc(-c5nc6cc(CC(=O)O)ccc6o5)c4)c3)nc2c1
• InChI: InChI=1S/C31H22N4O7/c36-27(37)13-17-7-9-25-23(11-17)34-29(41-25)19-3-1-5-21(15-19)32-31(40)33-22-6-2-4-20(16-22)30-35-24-12-18(14-28(38)39)8-10-26(24)42-30/h1-12,15-16H,13-14H2,(H,36,37)(H,38,39)(H2,32,33,40)
• InChIKey: QVXSYMJBGNIXPI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 167.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid?

The IUPAC name of 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid (CID 135341108) is 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid is O=C(O)Cc1ccc2oc(-c3cccc(NC(=O)Nc4cccc(-c5nc6cc(CC(=O)O)ccc6o5)c4)c3)nc2c1.

What is the InChIKey of 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid?

The InChIKey is QVXSYMJBGNIXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O7/c36-27(37)13-17-7-9-25-23(11-17)34-29(41-25)19-3-1-5-21(15-19)32-31(40)33-22-6-2-4-20(16-22)30-35-24-12-18(14-28(38)39)8-10-26(24)42-30/h1-12,15-16H,13-14H2,(H,36,37)(H,38,39)(H2,32,33,40).

What are the key properties of 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid?

2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid has a molecular weight of 562.54 g/mol, XLogP of 6.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid is sourced from PubChem (CID 135341108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).