carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C40H47F3N4O9 — CID 176535554

About carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 176535554) has the molecular formula C40H47F3N4O9 and a molecular weight of 784.83 g/mol. Its IUPAC name is carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 176535554
• Molecular Formula: C40H47F3N4O9
• Molecular Weight: 784.83 g/mol
• Exact Mass: 784.33
• IUPAC Name: carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccccc3)C(C)(C)C)c(C(F)(F)F)c2)cc1)NC(=O)OC(C)(C)C.O=C=O
• InChI: InChI=1S/C39H47F3N4O7.CO2/c1-36(2,3)30(21-24-13-11-10-12-14-24)44-31(47)22-26-17-20-28(23-29(26)39(40,41)42)51-32(48)25-15-18-27(19-16-25)43-33(45-34(49)52-37(4,5)6)46-35(50)53-38(7,8)9;2-1-3/h10-20,23,30H,21-22H2,1-9H3,(H,44,47)(H2,43,45,46,49,50);/t30-;/m0./s1
• InChIKey: IPNYLTXMVZMLBI-CZCBIWLKSA-N
• XLogP: 7.69
• TPSA: 178.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.83
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 176535554) is carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

What is the SMILES notation for carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The canonical SMILES for carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccccc3)C(C)(C)C)c(C(F)(F)F)c2)cc1)NC(=O)OC(C)(C)C.O=C=O.

What is the InChIKey of carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The InChIKey is IPNYLTXMVZMLBI-CZCBIWLKSA-N. The full InChI is InChI=1S/C39H47F3N4O7.CO2/c1-36(2,3)30(21-24-13-11-10-12-14-24)44-31(47)22-26-17-20-28(23-29(26)39(40,41)42)51-32(48)25-15-18-27(19-16-25)43-33(45-34(49)52-37(4,5)6)46-35(50)53-38(7,8)9;2-1-3/h10-20,23,30H,21-22H2,1-9H3,(H,44,47)(H2,43,45,46,49,50);/t30-;/m0./s1.

What are the key properties of carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 784.83 g/mol, XLogP of 7.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 176535554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).