(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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide

C51H54F4N14O7 — CID 139403222

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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139403222) has the molecular formula C51H54F4N14O7 and a molecular weight of 1051.08 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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 139403222
• Molecular Formula: C51H54F4N14O7
• Molecular Weight: 1051.08 g/mol
• Exact Mass: 1050.42
• 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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CCC(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(OC(F)(F)F)cc2)n1C)c1ccc(F)cc1
• InChI: InChI=1S/C51H54F4N14O7/c1-6-37(30-7-11-32(52)12-8-30)62-49(74)68-42(36(43(68)70)24-29-18-20-59-40(57)26-29)46(73)67(5)48-61-27-33(65(48)3)13-16-38(31-9-14-34(15-10-31)76-51(53,54)55)63-50(75)69-41(45(72)66(4)47-60-21-22-64(47)2)35(44(69)71)23-28-17-19-58-39(56)25-28/h7-12,14-15,17-22,25-27,35-38,41-42H,6,13,16,23-24H2,1-5H3,(H2,56,58)(H2,57,59)(H,62,74)(H,63,75)/t35-,36-,37?,38-,41+,42+/m1/s1
• InChIKey: YHVGDQUZQQWUBE-ZTDYNQMYSA-N
• XLogP: 5.16
• TPSA: 262.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.08
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (CID 139403222) 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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-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-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is CCC(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(OC(F)(F)F)cc2)n1C)c1ccc(F)cc1.

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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

The InChIKey is YHVGDQUZQQWUBE-ZTDYNQMYSA-N. The full InChI is InChI=1S/C51H54F4N14O7/c1-6-37(30-7-11-32(52)12-8-30)62-49(74)68-42(36(43(68)70)24-29-18-20-59-40(57)26-29)46(73)67(5)48-61-27-33(65(48)3)13-16-38(31-9-14-34(15-10-31)76-51(53,54)55)63-50(75)69-41(45(72)66(4)47-60-21-22-64(47)2)35(44(69)71)23-28-17-19-58-39(56)25-28/h7-12,14-15,17-22,25-27,35-38,41-42H,6,13,16,23-24H2,1-5H3,(H2,56,58)(H2,57,59)(H,62,74)(H,63,75)/t35-,36-,37?,38-,41+,42+/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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 1051.08 g/mol, XLogP of 5.16, 17 rotatable bonds, 4 hydrogen bond donors, and 15 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-[4-(trifluoromethoxy)phenyl]propyl]-1-methylimidazol-2-yl]-1-N-[1-(4-fluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139403222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).