butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate

C49H64N4O11 — CID 137131505

About butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate

butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate (PubChem CID 137131505) has the molecular formula C49H64N4O11 and a molecular weight of 885.07 g/mol. Its IUPAC name is butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate
• PubChem CID: 137131505
• Molecular Formula: C49H64N4O11
• Molecular Weight: 885.07 g/mol
• Exact Mass: 884.46
• IUPAC Name: butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate
• SMILES: CCCCOC(=O)CN(CCc1ccc(C(=O)OCCCC)cc1)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/C49H64N4O11/c1-9-11-28-60-42(55)32-53(27-26-33-16-18-34(19-17-33)43(56)61-29-12-10-2)41(54)31-37-15-13-14-36-30-39(24-25-40(36)37)62-44(57)35-20-22-38(23-21-35)50-45(51-46(58)63-48(3,4)5)52-47(59)64-49(6,7)8/h16-25,30,37H,9-15,26-29,31-32H2,1-8H3,(H2,50,51,52,58,59)
• InChIKey: VEDKWQYKTCCZCB-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 188.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.07
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate?

The IUPAC name of butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate (CID 137131505) is butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate.

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

The canonical SMILES for butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate is CCCCOC(=O)CN(CCc1ccc(C(=O)OCCCC)cc1)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 butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate?

The InChIKey is VEDKWQYKTCCZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N4O11/c1-9-11-28-60-42(55)32-53(27-26-33-16-18-34(19-17-33)43(56)61-29-12-10-2)41(54)31-37-15-13-14-36-30-39(24-25-40(36)37)62-44(57)35-20-22-38(23-21-35)50-45(51-46(58)63-48(3,4)5)52-47(59)64-49(6,7)8/h16-25,30,37H,9-15,26-29,31-32H2,1-8H3,(H2,50,51,52,58,59).

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

butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate has a molecular weight of 885.07 g/mol, XLogP of 9.12, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[2-[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-butoxy-2-oxoethyl)amino]ethyl]benzoate is sourced from PubChem (CID 137131505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).