3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid

C31H30N4O5 — CID 70031208

About 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid

3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid (PubChem CID 70031208) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid
• PubChem CID: 70031208
• Molecular Formula: C31H30N4O5
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.22
• IUPAC Name: 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid
• SMILES: O=C(NCC(=O)N(Cc1ccno1)C1c2ccccc2CCC1Cc1ccccc1)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C31H30N4O5/c36-28(19-32-31(39)34-25-11-6-10-24(18-25)30(37)38)35(20-26-15-16-33-40-26)29-23(17-21-7-2-1-3-8-21)14-13-22-9-4-5-12-27(22)29/h1-12,15-16,18,23,29H,13-14,17,19-20H2,(H,37,38)(H2,32,34,39)
• InChIKey: RMXQEZKJKRETJZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid?

The IUPAC name of 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid (CID 70031208) is 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid.

What is the SMILES notation for 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid?

The canonical SMILES for 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid is O=C(NCC(=O)N(Cc1ccno1)C1c2ccccc2CCC1Cc1ccccc1)Nc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid?

The InChIKey is RMXQEZKJKRETJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c36-28(19-32-31(39)34-25-11-6-10-24(18-25)30(37)38)35(20-26-15-16-33-40-26)29-23(17-21-7-2-1-3-8-21)14-13-22-9-4-5-12-27(22)29/h1-12,15-16,18,23,29H,13-14,17,19-20H2,(H,37,38)(H2,32,34,39).

What are the key properties of 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid?

3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid has a molecular weight of 538.60 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 70031208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).