[2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)

C45H55N5O11S — CID 176523000

About [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)

[2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide) (PubChem CID 176523000) has the molecular formula C45H55N5O11S and a molecular weight of 874.03 g/mol. Its IUPAC name is [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide).

Molecular Properties

• Compound Name: [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)
• PubChem CID: 176523000
• Molecular Formula: C45H55N5O11S
• Molecular Weight: 874.03 g/mol
• Exact Mass: 873.36
• IUPAC Name: [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)
• SMILES: C[C@H](N(Cc1csc(C(C)(C)C)c1)C(=O)c1ccc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)ccc2n1)C(C)(C)C.O=C=O.O=C=O
• InChI: InChI=1S/C43H55N5O7S.2CO2/c1-26(40(2,3)4)48(24-27-22-34(56-25-27)41(5,6)7)35(49)33-20-16-29-23-31(19-21-32(29)45-33)53-36(50)28-14-17-30(18-15-28)44-37(46-38(51)54-42(8,9)10)47-39(52)55-43(11,12)13;2*2-1-3/h14-23,25-26H,24H2,1-13H3,(H2,44,46,47,51,52);;/t26-;;/m0../s1
• InChIKey: RZXUUCMWAYDTLI-ROPHLPQBSA-N
• XLogP: 8.76
• TPSA: 216.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.03
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)?

The IUPAC name of [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide) (CID 176523000) is [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide).

What is the SMILES notation for [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)?

The canonical SMILES for [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide) is C[C@H](N(Cc1csc(C(C)(C)C)c1)C(=O)c1ccc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)ccc2n1)C(C)(C)C.O=C=O.O=C=O.

What is the InChIKey of [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)?

The InChIKey is RZXUUCMWAYDTLI-ROPHLPQBSA-N. The full InChI is InChI=1S/C43H55N5O7S.2CO2/c1-26(40(2,3)4)48(24-27-22-34(56-25-27)41(5,6)7)35(49)33-20-16-29-23-31(19-21-32(29)45-33)53-36(50)28-14-17-30(18-15-28)44-37(46-38(51)54-42(8,9)10)47-39(52)55-43(11,12)13;2*2-1-3/h14-23,25-26H,24H2,1-13H3,(H2,44,46,47,51,52);;/t26-;;/m0../s1.

What are the key properties of [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)?

[2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide) has a molecular weight of 874.03 g/mol, XLogP of 8.76, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-tert-butylthiophen-3-yl)methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide) is sourced from PubChem (CID 176523000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).