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

C55H64ClFN14O6 — CID 156524451

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

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[3-[2-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(2-fluoro-5-methylphenyl)butyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]-3-methylimidazol-4-yl]-1-(2-chloro-5-methylphenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 156524451) has the molecular formula C55H64ClFN14O6 and a molecular weight of 1071.66 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[3-[2-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(2-fluoro-5-methylphenyl)butyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]-3-methylimidazol-4-yl]-1-(2-chloro-5-methylphenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[3-[2-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(2-fluoro-5-methylphenyl)butyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]-3-methylimidazol-4-yl]-1-(2-chloro-5-methylphenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 156524451
• Molecular Formula: C55H64ClFN14O6
• Molecular Weight: 1071.66 g/mol
• Exact Mass: 1070.48
• IUPAC Name: (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[3-[2-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(2-fluoro-5-methylphenyl)butyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]-3-methylimidazol-4-yl]-1-(2-chloro-5-methylphenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ncc(CCC(NC(=O)N2C(=O)[C@H](Cc3cc(C)nc(N)c3)[C@H]2C(=O)N(C)c2nccn2C)c2cc(C)ccc2Cl)n1C)c1cc(C)ccc1F
• InChI: InChI=1S/C55H64ClFN14O6/c1-10-11-42(37-21-30(3)13-16-41(37)57)64-54(76)71-47(39(49(71)73)25-34-23-32(5)63-45(59)27-34)51(75)69(9)53-61-28-35(67(53)7)14-17-43(36-20-29(2)12-15-40(36)56)65-55(77)70-46(50(74)68(8)52-60-18-19-66(52)6)38(48(70)72)24-33-22-31(4)62-44(58)26-33/h12-13,15-16,18-23,26-28,38-39,42-43,46-47H,10-11,14,17,24-25H2,1-9H3,(H2,58,62)(H2,59,63)(H,64,76)(H,65,77)/t38-,39-,42-,43?,46+,47+/m1/s1
• InChIKey: WEAJDVVEYIFHML-DTZLCLSZSA-N
• XLogP: 6.53
• TPSA: 252.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.66
LogP ≤ 5	6.53
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]-1-N-[3-[2-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(2-fluoro-5-methylphenyl)butyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]-3-methylimidazol-4-yl]-1-(2-chloro-5-methylphenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[3-[2-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(2-fluoro-5-methylphenyl)butyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]-3-methylimidazol-4-yl]-1-(2-chloro-5-methylphenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 156524451) is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[3-[2-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(2-fluoro-5-methylphenyl)butyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]-3-methylimidazol-4-yl]-1-(2-chloro-5-methylphenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide.

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

The canonical SMILES for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[3-[2-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(2-fluoro-5-methylphenyl)butyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]-3-methylimidazol-4-yl]-1-(2-chloro-5-methylphenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ncc(CCC(NC(=O)N2C(=O)[C@H](Cc3cc(C)nc(N)c3)[C@H]2C(=O)N(C)c2nccn2C)c2cc(C)ccc2Cl)n1C)c1cc(C)ccc1F.

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

The InChIKey is WEAJDVVEYIFHML-DTZLCLSZSA-N. The full InChI is InChI=1S/C55H64ClFN14O6/c1-10-11-42(37-21-30(3)13-16-41(37)57)64-54(76)71-47(39(49(71)73)25-34-23-32(5)63-45(59)27-34)51(75)69(9)53-61-28-35(67(53)7)14-17-43(36-20-29(2)12-15-40(36)56)65-55(77)70-46(50(74)68(8)52-60-18-19-66(52)6)38(48(70)72)24-33-22-31(4)62-44(58)26-33/h12-13,15-16,18-23,26-28,38-39,42-43,46-47H,10-11,14,17,24-25H2,1-9H3,(H2,58,62)(H2,59,63)(H,64,76)(H,65,77)/t38-,39-,42-,43?,46+,47+/m1/s1.

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

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[3-[2-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(2-fluoro-5-methylphenyl)butyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]-3-methylimidazol-4-yl]-1-(2-chloro-5-methylphenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 1071.66 g/mol, XLogP of 6.53, 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]-1-N-[3-[2-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(2-fluoro-5-methylphenyl)butyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]-3-methylimidazol-4-yl]-1-(2-chloro-5-methylphenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 156524451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).