[4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide

C43H55ClN4O11S — CID 176521322

About [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide

[4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide (PubChem CID 176521322) has the molecular formula C43H55ClN4O11S and a molecular weight of 871.45 g/mol. Its IUPAC name is [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide.

Molecular Properties

• Compound Name: [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide
• PubChem CID: 176521322
• Molecular Formula: C43H55ClN4O11S
• Molecular Weight: 871.45 g/mol
• Exact Mass: 870.33
• IUPAC Name: [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide
• SMILES: CC(C)(C)OC(=O)CN(Cc1ccc(C(C)(C)C)s1)C(=O)CCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl.O=C=O
• InChI: InChI=1S/C42H55ClN4O9S.CO2/c1-39(2,3)32-21-20-30(57-32)24-47(25-34(49)54-40(4,5)6)33(48)22-16-26-15-19-29(23-31(26)43)53-35(50)27-13-17-28(18-14-27)44-36(45-37(51)55-41(7,8)9)46-38(52)56-42(10,11)12;2-1-3/h13-15,17-21,23H,16,22,24-25H2,1-12H3,(H2,44,45,46,51,52)
• InChIKey: VPKXKRKVYPMTKX-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 196.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.45
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide?

The IUPAC name of [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide (CID 176521322) is [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide.

What is the SMILES notation for [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide?

The canonical SMILES for [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide is CC(C)(C)OC(=O)CN(Cc1ccc(C(C)(C)C)s1)C(=O)CCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl.O=C=O.

What is the InChIKey of [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide?

The InChIKey is VPKXKRKVYPMTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55ClN4O9S.CO2/c1-39(2,3)32-21-20-30(57-32)24-47(25-34(49)54-40(4,5)6)33(48)22-16-26-15-19-29(23-31(26)43)53-35(50)27-13-17-28(18-14-27)44-36(45-37(51)55-41(7,8)9)46-38(52)56-42(10,11)12;2-1-3/h13-15,17-21,23H,16,22,24-25H2,1-12H3,(H2,44,45,46,51,52);.

What are the key properties of [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide?

[4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide has a molecular weight of 871.45 g/mol, XLogP of 8.67, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(5-tert-butylthiophen-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide is sourced from PubChem (CID 176521322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).