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

C51H55Cl2FN14O6 — CID 139403183

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139403183) has the molecular formula C51H55Cl2FN14O6 and a molecular weight of 1050.00 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 139403183
• Molecular Formula: C51H55Cl2FN14O6
• Molecular Weight: 1050.00 g/mol
• Exact Mass: 1048.38
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)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)c1ncc(CC[C@@H](NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2nccn2C)c2ccc(F)c(Cl)c2)n1C)c1ccc(C)cc1Cl
• InChI: InChI=1S/C51H55Cl2FN14O6/c1-7-38(32-11-8-27(2)20-35(32)52)61-50(73)67-43(34(44(67)69)22-29-15-17-58-41(56)24-29)47(72)66(6)49-60-26-31(64(49)4)10-13-39(30-9-12-37(54)36(53)25-30)62-51(74)68-42(46(71)65(5)48-59-18-19-63(48)3)33(45(68)70)21-28-14-16-57-40(55)23-28/h8-9,11-12,14-20,23-26,33-34,38-39,42-43H,7,10,13,21-22H2,1-6H3,(H2,55,57)(H2,56,58)(H,61,73)(H,62,74)/t33-,34-,38-,39-,42+,43+/m1/s1
• InChIKey: PPYMEUKXUIQWDV-DOUGPDNYSA-N
• XLogP: 5.87
• TPSA: 252.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.00
LogP ≤ 5	5.87
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-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (CID 139403183) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)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-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)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)c1ncc(CC[C@@H](NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2nccn2C)c2ccc(F)c(Cl)c2)n1C)c1ccc(C)cc1Cl.

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

The InChIKey is PPYMEUKXUIQWDV-DOUGPDNYSA-N. The full InChI is InChI=1S/C51H55Cl2FN14O6/c1-7-38(32-11-8-27(2)20-35(32)52)61-50(73)67-43(34(44(67)69)22-29-15-17-58-41(56)24-29)47(72)66(6)49-60-26-31(64(49)4)10-13-39(30-9-12-37(54)36(53)25-30)62-51(74)68-42(46(71)65(5)48-59-18-19-63(48)3)33(45(68)70)21-28-14-16-57-40(55)23-28/h8-9,11-12,14-20,23-26,33-34,38-39,42-43H,7,10,13,21-22H2,1-6H3,(H2,55,57)(H2,56,58)(H,61,73)(H,62,74)/t33-,34-,38-,39-,42+,43+/m1/s1.

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 1050.00 g/mol, XLogP of 5.87, 16 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-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-chloro-4-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-chloro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139403183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).