(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide

C₅₂H₅₉FN₁₄O₆ — CID 156524553

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 156524553) has the molecular formula C₅₂H₅₉FN₁₄O₆ and a molecular weight of 995.13 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 156524553
• Molecular Formula: C₅₂H₅₉FN₁₄O₆
• Molecular Weight: 995.13 g/mol
• Exact Mass: 994.47
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccn(CCC[C@@H](NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2ccn(C)n2)c2cc(C)ccc2C)n1)c1ccccc1F
• InChI: InChI=1S/C52H59FN14O6/c1-7-39(34-11-8-9-12-38(34)53)58-51(72)66-46(37(47(66)68)27-33-17-21-57-42(55)29-33)50(71)64(6)44-19-24-65(61-44)22-10-13-40(35-25-30(2)14-15-31(35)3)59-52(73)67-45(49(70)63(5)43-18-23-62(4)60-43)36(48(67)69)26-32-16-20-56-41(54)28-32/h8-9,11-12,14-21,23-25,28-29,36-37,39-40,45-46H,7,10,13,22,26-27H2,1-6H3,(H2,54,56)(H2,55,57)(H,58,72)(H,59,73)/t36-,37-,39-,40-,45+,46+/m1/s1
• InChIKey: XLAJRHQTNNYXHY-AZNOIOEASA-N
• XLogP: 5.18
• TPSA: 252.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.13
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (CID 156524553) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccn(CCC[C@@H](NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2ccn(C)n2)c2cc(C)ccc2C)n1)c1ccccc1F.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

The InChIKey is XLAJRHQTNNYXHY-AZNOIOEASA-N. The full InChI is InChI=1S/C52H59FN14O6/c1-7-39(34-11-8-9-12-38(34)53)58-51(72)66-46(37(47(66)68)27-33-17-21-57-42(55)29-33)50(71)64(6)44-19-24-65(61-44)22-10-13-40(35-25-30(2)14-15-31(35)3)59-52(73)67-45(49(70)63(5)43-18-23-62(4)60-43)36(48(67)69)26-32-16-20-56-41(54)28-32/h8-9,11-12,14-21,23-25,28-29,36-37,39-40,45-46H,7,10,13,22,26-27H2,1-6H3,(H2,54,56)(H2,55,57)(H,58,72)(H,59,73)/t36-,37-,39-,40-,45+,46+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 995.13 g/mol, XLogP of 5.18, 17 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-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2,5-dimethylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 156524553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156524553 — identifiers, structure, computed properties (public domain)

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