3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid

C44H54N4O11 — CID 136967693

About 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid

3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid (PubChem CID 136967693) has the molecular formula C44H54N4O11 and a molecular weight of 814.93 g/mol. Its IUPAC name is 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid
• PubChem CID: 136967693
• Molecular Formula: C44H54N4O11
• Molecular Weight: 814.93 g/mol
• Exact Mass: 814.38
• IUPAC Name: 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)CN(Cc1cccc(C(=O)O)c1)C(=O)CC1CCCc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)ccc21
• InChI: InChI=1S/C44H54N4O11/c1-42(2,3)57-36(50)26-48(25-27-12-10-15-31(22-27)37(51)52)35(49)24-30-14-11-13-29-23-33(20-21-34(29)30)56-38(53)28-16-18-32(19-17-28)45-39(46-40(54)58-43(4,5)6)47-41(55)59-44(7,8)9/h10,12,15-23,30H,11,13-14,24-26H2,1-9H3,(H,51,52)(H2,45,46,47,54,55)
• InChIKey: OAAKVXDWBXBDSO-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 199.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.93
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid (CID 136967693) is 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid is CC(C)(C)OC(=O)CN(Cc1cccc(C(=O)O)c1)C(=O)CC1CCCc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)ccc21.

What is the InChIKey of 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid?

The InChIKey is OAAKVXDWBXBDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O11/c1-42(2,3)57-36(50)26-48(25-27-12-10-15-31(22-27)37(51)52)35(49)24-30-14-11-13-29-23-33(20-21-34(29)30)56-38(53)28-16-18-32(19-17-28)45-39(46-40(54)58-43(4,5)6)47-41(55)59-44(7,8)9/h10,12,15-23,30H,11,13-14,24-26H2,1-9H3,(H,51,52)(H2,45,46,47,54,55).

What are the key properties of 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid?

3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid has a molecular weight of 814.93 g/mol, XLogP of 7.82, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 136967693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).