[1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate

C41H60F2N4O9 — CID 56653670

About [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate

[1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate (PubChem CID 56653670) has the molecular formula C41H60F2N4O9 and a molecular weight of 790.95 g/mol. Its IUPAC name is [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 56653670
• Molecular Formula: C41H60F2N4O9
• Molecular Weight: 790.95 g/mol
• Exact Mass: 790.43
• IUPAC Name: [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(CNC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)CNC(=O)C(OC(=O)C(C)(C)C)C(COCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H60F2N4O9/c1-38(2,3)35(50)54-33(31(47-37(52)56-40(7,8)9)23-53-22-26-15-13-12-14-16-26)34(49)45-25-41(10,11)24-44-32(48)21-29(46-36(51)55-39(4,5)6)20-27-19-28(42)17-18-30(27)43/h12-19,29,31,33H,20-25H2,1-11H3,(H,44,48)(H,45,49)(H,46,51)(H,47,52)
• InChIKey: FXNHWGFVXPAMTO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 170.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.95
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate (CID 56653670) is [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate is CC(C)(CNC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)CNC(=O)C(OC(=O)C(C)(C)C)C(COCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate?

The InChIKey is FXNHWGFVXPAMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60F2N4O9/c1-38(2,3)35(50)54-33(31(47-37(52)56-40(7,8)9)23-53-22-26-15-13-12-14-16-26)34(49)45-25-41(10,11)24-44-32(48)21-29(46-36(51)55-39(4,5)6)20-27-19-28(42)17-18-30(27)43/h12-19,29,31,33H,20-25H2,1-11H3,(H,44,48)(H,45,49)(H,46,51)(H,47,52).

What are the key properties of [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate?

[1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 790.95 g/mol, XLogP of 6.12, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-[[4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2,2-dimethylpropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylmethoxybutan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 56653670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).