[4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate

C42H53ClN4O9 — CID 144554322

About [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate

[4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 144554322) has the molecular formula C42H53ClN4O9 and a molecular weight of 793.36 g/mol. Its IUPAC name is [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

• Compound Name: [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate
• PubChem CID: 144554322
• Molecular Formula: C42H53ClN4O9
• Molecular Weight: 793.36 g/mol
• Exact Mass: 792.35
• IUPAC Name: [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate
• SMILES: CCCCOC(=O)c1cccc(CN(CC)C(=O)CCc2ccc(OC(=O)C3=CC=CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C=C3)cc2Cl)c1
• InChI: InChI=1S/C42H53ClN4O9/c1-9-11-24-53-36(49)31-16-12-14-28(25-31)27-47(10-2)35(48)23-20-29-19-22-33(26-34(29)43)54-37(50)30-15-13-17-32(21-18-30)44-38(45-39(51)55-41(3,4)5)46-40(52)56-42(6,7)8/h12-19,21-22,25-26,32H,9-11,20,23-24,27H2,1-8H3,(H2,44,45,46,51,52)
• InChIKey: GOITUIGNFKMTTI-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 161.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.36
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate?

The IUPAC name of [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate (CID 144554322) is [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate.

What is the SMILES notation for [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate?

The canonical SMILES for [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate is CCCCOC(=O)c1cccc(CN(CC)C(=O)CCc2ccc(OC(=O)C3=CC=CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C=C3)cc2Cl)c1.

What is the InChIKey of [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate?

The InChIKey is GOITUIGNFKMTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53ClN4O9/c1-9-11-24-53-36(49)31-16-12-14-28(25-31)27-47(10-2)35(48)23-20-29-19-22-33(26-34(29)43)54-37(50)30-15-13-17-32(21-18-30)44-38(45-39(51)55-41(3,4)5)46-40(52)56-42(6,7)8/h12-19,21-22,25-26,32H,9-11,20,23-24,27H2,1-8H3,(H2,44,45,46,51,52).

What are the key properties of [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate?

[4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 793.36 g/mol, XLogP of 8.01, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(3-butoxycarbonylphenyl)methyl-ethylamino]-3-oxopropyl]-3-chlorophenyl] 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 144554322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).