tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate

C37H48F3N7O7 — CID 91055824

About tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate

tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate (PubChem CID 91055824) has the molecular formula C37H48F3N7O7 and a molecular weight of 759.83 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate
• PubChem CID: 91055824
• Molecular Formula: C37H48F3N7O7
• Molecular Weight: 759.83 g/mol
• Exact Mass: 759.36
• IUPAC Name: tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate
• SMILES: CCCN(CCNC(=O)OC(C)(C)C)C(=O)CN(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C37H48F3N7O7/c1-8-18-46(19-17-41-33(51)53-35(2,3)4)30(48)23-47(45-34(52)54-36(5,6)7)32(50)44-29(20-24-13-15-26(16-14-24)37(38,39)40)31(49)43-27-21-25-11-9-10-12-28(25)42-22-27/h9-16,21-22,29H,8,17-20,23H2,1-7H3,(H,41,51)(H,43,49)(H,44,50)(H,45,52)
• InChIKey: VMYJMGQDDZCGCG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 171.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.83
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate (CID 91055824) is tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate is CCCN(CCNC(=O)OC(C)(C)C)C(=O)CN(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate?

The InChIKey is VMYJMGQDDZCGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3N7O7/c1-8-18-46(19-17-41-33(51)53-35(2,3)4)30(48)23-47(45-34(52)54-36(5,6)7)32(50)44-29(20-24-13-15-26(16-14-24)37(38,39)40)31(49)43-27-21-25-11-9-10-12-28(25)42-22-27/h9-16,21-22,29H,8,17-20,23H2,1-7H3,(H,41,51)(H,43,49)(H,44,50)(H,45,52).

What are the key properties of tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate?

tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate has a molecular weight of 759.83 g/mol, XLogP of 6.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate is sourced from PubChem (CID 91055824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).