[(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate

C42H51F10N9O9 — CID 146341716

About [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate

[(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate (PubChem CID 146341716) has the molecular formula C42H51F10N9O9 and a molecular weight of 1015.90 g/mol. Its IUPAC name is [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate.

Molecular Properties

• Compound Name: [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate
• PubChem CID: 146341716
• Molecular Formula: C42H51F10N9O9
• Molecular Weight: 1015.90 g/mol
• Exact Mass: 1015.37
• IUPAC Name: [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate
• SMILES: COC(=O)NC(C(=O)NC[C@H](CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)OC(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C(F)(F)F
• InChI: InChI=1S/C42H51F10N9O9/c1-39(2,41(47,48)49)31(55-37(66)68-6)33(63)54-18-24(70-30(62)21-59(5)35(65)28(53)15-22-11-9-8-10-12-22)19-60(58-34(64)32(56-38(67)69-7)40(3,4)42(50,51)52)20-25-26(43)16-23(17-27(25)44)29-13-14-61(57-29)36(45)46/h8-14,16-17,24,28,31-32,36H,15,18-21,53H2,1-7H3,(H,54,63)(H,55,66)(H,56,67)(H,58,64)/t24-,28+,31?,32-/m1/s1
• InChIKey: JGTIGURQZIHXGA-NLQYWYRSSA-N
• XLogP: 4.74
• TPSA: 228.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.90
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate?

The IUPAC name of [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate (CID 146341716) is [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate.

What is the SMILES notation for [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate?

The canonical SMILES for [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate is COC(=O)NC(C(=O)NC[C@H](CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)OC(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C(F)(F)F.

What is the InChIKey of [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate?

The InChIKey is JGTIGURQZIHXGA-NLQYWYRSSA-N. The full InChI is InChI=1S/C42H51F10N9O9/c1-39(2,41(47,48)49)31(55-37(66)68-6)33(63)54-18-24(70-30(62)21-59(5)35(65)28(53)15-22-11-9-8-10-12-22)19-60(58-34(64)32(56-38(67)69-7)40(3,4)42(50,51)52)20-25-26(43)16-23(17-27(25)44)29-13-14-61(57-29)36(45)46/h8-14,16-17,24,28,31-32,36H,15,18-21,53H2,1-7H3,(H,54,63)(H,55,66)(H,56,67)(H,58,64)/t24-,28+,31?,32-/m1/s1.

What are the key properties of [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate?

[(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate has a molecular weight of 1015.90 g/mol, XLogP of 4.74, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]methyl-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate is sourced from PubChem (CID 146341716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).