(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide

C51H54F4N14O6 — CID 139403086

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide (PubChem CID 139403086) has the molecular formula C51H54F4N14O6 and a molecular weight of 1035.08 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide
• PubChem CID: 139403086
• Molecular Formula: C51H54F4N14O6
• Molecular Weight: 1035.08 g/mol
• Exact Mass: 1034.43
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cc(C[C@@H](NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2nccn2C)c2ccc(C)c(F)c2C)n(C)n1)c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C51H54F4N14O6/c1-8-36(29-21-34(52)42(55)35(53)22-29)61-50(74)68-43(32(45(68)70)17-27-11-13-58-38(56)19-27)47(72)65(5)40-24-30(67(7)63-40)23-37(31-10-9-25(2)41(54)26(31)3)62-51(75)69-44(48(73)66(6)49-60-15-16-64(49)4)33(46(69)71)18-28-12-14-59-39(57)20-28/h9-16,19-22,24,32-33,36-37,43-44H,8,17-18,23H2,1-7H3,(H2,56,58)(H2,57,59)(H,61,74)(H,62,75)/t32-,33-,36-,37-,43+,44+/m1/s1
• InChIKey: DYTMFDCYZGSSTO-IGAGFCMCSA-N
• XLogP: 4.90
• TPSA: 252.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.08
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide (CID 139403086) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cc(C[C@@H](NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2nccn2C)c2ccc(C)c(F)c2C)n(C)n1)c1cc(F)c(F)c(F)c1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide?

The InChIKey is DYTMFDCYZGSSTO-IGAGFCMCSA-N. The full InChI is InChI=1S/C51H54F4N14O6/c1-8-36(29-21-34(52)42(55)35(53)22-29)61-50(74)68-43(32(45(68)70)17-27-11-13-58-38(56)19-27)47(72)65(5)40-24-30(67(7)63-40)23-37(31-10-9-25(2)41(54)26(31)3)62-51(75)69-44(48(73)66(6)49-60-15-16-64(49)4)33(46(69)71)18-28-12-14-59-39(57)20-28/h9-16,19-22,24,32-33,36-37,43-44H,8,17-18,23H2,1-7H3,(H2,56,58)(H2,57,59)(H,61,74)(H,62,75)/t32-,33-,36-,37-,43+,44+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide has a molecular weight of 1035.08 g/mol, XLogP of 4.90, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(2R)-2-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-2-(3-fluoro-2,4-dimethylphenyl)ethyl]-1-methylpyrazol-3-yl]-2-N-methyl-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide is sourced from PubChem (CID 139403086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).