[4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide

C44H55ClN4O11 — CID 176535120

About [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide

[4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide (PubChem CID 176535120) has the molecular formula C44H55ClN4O11 and a molecular weight of 851.39 g/mol. Its IUPAC name is [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide.

Molecular Properties

• Compound Name: [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide
• PubChem CID: 176535120
• Molecular Formula: C44H55ClN4O11
• Molecular Weight: 851.39 g/mol
• Exact Mass: 850.36
• IUPAC Name: [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(C(C)(C)C)cc3)C(=O)OC(C)(C)C)c(Cl)c2)cc1)NC(=O)OC(C)(C)C.O=C=O
• InChI: InChI=1S/C43H55ClN4O9.CO2/c1-40(2,3)29-18-13-26(14-19-29)23-33(36(51)55-41(4,5)6)46-34(49)24-28-17-22-31(25-32(28)44)54-35(50)27-15-20-30(21-16-27)45-37(47-38(52)56-42(7,8)9)48-39(53)57-43(10,11)12;2-1-3/h13-22,25,33H,23-24H2,1-12H3,(H,46,49)(H2,45,47,48,52,53);/t33-;/m0./s1
• InChIKey: MRPBKSNTBIOHMD-WAQYZQTGSA-N
• XLogP: 7.92
• TPSA: 204.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.39
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide?

The IUPAC name of [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide (CID 176535120) is [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide.

What is the SMILES notation for [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide?

The canonical SMILES for [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide is CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(C(C)(C)C)cc3)C(=O)OC(C)(C)C)c(Cl)c2)cc1)NC(=O)OC(C)(C)C.O=C=O.

What is the InChIKey of [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide?

The InChIKey is MRPBKSNTBIOHMD-WAQYZQTGSA-N. The full InChI is InChI=1S/C43H55ClN4O9.CO2/c1-40(2,3)29-18-13-26(14-19-29)23-33(36(51)55-41(4,5)6)46-34(49)24-28-17-22-31(25-32(28)44)54-35(50)27-15-20-30(21-16-27)45-37(47-38(52)56-42(7,8)9)48-39(53)57-43(10,11)12;2-1-3/h13-22,25,33H,23-24H2,1-12H3,(H,46,49)(H2,45,47,48,52,53);/t33-;/m0./s1.

What are the key properties of [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide?

[4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide has a molecular weight of 851.39 g/mol, XLogP of 7.92, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide is sourced from PubChem (CID 176535120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).