3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid

C31H27N5O4 — CID 91321300

About 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid

3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid (PubChem CID 91321300) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid
• PubChem CID: 91321300
• Molecular Formula: C31H27N5O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.21
• IUPAC Name: 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid
• SMILES: Cc1cc(C(=O)N[C@H](C)c2cccc3ccccc23)cc(C)c1C(=O)NC(=Cc1ccc2n[nH]nc2c1)C(=O)O
• InChI: InChI=1S/C31H27N5O4/c1-17-13-22(29(37)32-19(3)23-10-6-8-21-7-4-5-9-24(21)23)14-18(2)28(17)30(38)33-27(31(39)40)16-20-11-12-25-26(15-20)35-36-34-25/h4-16,19H,1-3H3,(H,32,37)(H,33,38)(H,39,40)(H,34,35,36)/t19-/m1/s1
• InChIKey: BLIVQZQBYNRONA-LJQANCHMSA-N
• XLogP: 5.07
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid?

The IUPAC name of 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid (CID 91321300) is 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid.

What is the SMILES notation for 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid?

The canonical SMILES for 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid is Cc1cc(C(=O)N[C@H](C)c2cccc3ccccc23)cc(C)c1C(=O)NC(=Cc1ccc2n[nH]nc2c1)C(=O)O.

What is the InChIKey of 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid?

The InChIKey is BLIVQZQBYNRONA-LJQANCHMSA-N. The full InChI is InChI=1S/C31H27N5O4/c1-17-13-22(29(37)32-19(3)23-10-6-8-21-7-4-5-9-24(21)23)14-18(2)28(17)30(38)33-27(31(39)40)16-20-11-12-25-26(15-20)35-36-34-25/h4-16,19H,1-3H3,(H,32,37)(H,33,38)(H,39,40)(H,34,35,36)/t19-/m1/s1.

What are the key properties of 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid?

3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid has a molecular weight of 533.59 g/mol, XLogP of 5.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2H-benzotriazol-5-yl)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]prop-2-enoic acid is sourced from PubChem (CID 91321300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).