(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide

C53H59F3N14O6 — CID 156524563

About (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 156524563) has the molecular formula C53H59F3N14O6 and a molecular weight of 1045.14 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 156524563
• Molecular Formula: C53H59F3N14O6
• Molecular Weight: 1045.14 g/mol
• Exact Mass: 1044.47
• IUPAC Name: (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccn(CCC[C@@H](NC(=O)N2C(=O)[C@H](Cc3cc(C)nc(N)c3)[C@H]2C(=O)N(C)c2ccn(C)n2)c2cc(C)ccc2F)n1)c1cc(F)ccc1F
• InChI: InChI=1S/C53H59F3N14O6/c1-8-40(35-27-33(54)12-14-39(35)56)61-52(75)69-47(37(48(69)71)24-32-22-30(4)60-43(58)26-32)51(74)67(7)45-16-19-68(64-45)17-9-10-41(34-20-28(2)11-13-38(34)55)62-53(76)70-46(50(73)66(6)44-15-18-65(5)63-44)36(49(70)72)23-31-21-29(3)59-42(57)25-31/h11-16,18-22,25-27,36-37,40-41,46-47H,8-10,17,23-24H2,1-7H3,(H2,57,59)(H2,58,60)(H,61,75)(H,62,76)/t36-,37-,40-,41-,46+,47+/m1/s1
• InChIKey: IYWGIACRAUYTHS-HHXURHPPSA-N
• XLogP: 5.77
• TPSA: 252.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.14
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (CID 156524563) is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccn(CCC[C@@H](NC(=O)N2C(=O)[C@H](Cc3cc(C)nc(N)c3)[C@H]2C(=O)N(C)c2ccn(C)n2)c2cc(C)ccc2F)n1)c1cc(F)ccc1F.

What is the InChIKey of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

The InChIKey is IYWGIACRAUYTHS-HHXURHPPSA-N. The full InChI is InChI=1S/C53H59F3N14O6/c1-8-40(35-27-33(54)12-14-39(35)56)61-52(75)69-47(37(48(69)71)24-32-22-30(4)60-43(58)26-32)51(74)67(7)45-16-19-68(64-45)17-9-10-41(34-20-28(2)11-13-38(34)55)62-53(76)70-46(50(73)66(6)44-15-18-65(5)63-44)36(49(70)72)23-31-21-29(3)59-42(57)25-31/h11-16,18-22,25-27,36-37,40-41,46-47H,8-10,17,23-24H2,1-7H3,(H2,57,59)(H2,58,60)(H,61,75)(H,62,76)/t36-,37-,40-,41-,46+,47+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 1045.14 g/mol, XLogP of 5.77, 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-6-methyl-4-pyridinyl)methyl]-2-N-[1-[(4R)-4-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-4-(2-fluoro-5-methylphenyl)butyl]pyrazol-3-yl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 156524563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).