[4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C43H56ClN5O9 — CID 136933646

About [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

[4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 136933646) has the molecular formula C43H56ClN5O9 and a molecular weight of 822.40 g/mol. Its IUPAC name is [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 136933646
• Molecular Formula: C43H56ClN5O9
• Molecular Weight: 822.40 g/mol
• Exact Mass: 821.38
• IUPAC Name: [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: CC(C)(C)OC(=O)CN(Cc1cccc(C(C)(C)C)n1)C(=O)CCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl
• InChI: InChI=1S/C43H56ClN5O9/c1-40(2,3)33-15-13-14-30(45-33)25-49(26-35(51)56-41(4,5)6)34(50)23-19-27-18-22-31(24-32(27)44)55-36(52)28-16-20-29(21-17-28)46-37(47-38(53)57-42(7,8)9)48-39(54)58-43(10,11)12/h13-18,20-22,24H,19,23,25-26H2,1-12H3,(H2,46,47,48,53,54)
• InChIKey: OUOSMXHGOSFICG-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 174.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.40
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
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 [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 136933646) is [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

What is the SMILES notation for [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The canonical SMILES for [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(C)(C)OC(=O)CN(Cc1cccc(C(C)(C)C)n1)C(=O)CCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl.

What is the InChIKey of [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The InChIKey is OUOSMXHGOSFICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56ClN5O9/c1-40(2,3)33-15-13-14-30(45-33)25-49(26-35(51)56-41(4,5)6)34(50)23-19-27-18-22-31(24-32(27)44)55-36(52)28-16-20-29(21-17-28)46-37(47-38(53)57-42(7,8)9)48-39(54)58-43(10,11)12/h13-18,20-22,24H,19,23,25-26H2,1-12H3,(H2,46,47,48,53,54).

What are the key properties of [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

[4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 822.40 g/mol, XLogP of 8.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(6-tert-butyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 136933646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).