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

C52H59ClN14O6 — CID 139402991

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

(2S,3R)-1-N-[(1R)-1-[2-[[3-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]pyrazol-1-yl]methyl]-5-chlorophenyl]propyl]-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139402991) has the molecular formula C52H59ClN14O6 and a molecular weight of 1011.59 g/mol. Its IUPAC name is (2S,3R)-1-N-[(1R)-1-[2-[[3-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]pyrazol-1-yl]methyl]-5-chlorophenyl]propyl]-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-N-[(1R)-1-[2-[[3-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]pyrazol-1-yl]methyl]-5-chlorophenyl]propyl]-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 139402991
• Molecular Formula: C52H59ClN14O6
• Molecular Weight: 1011.59 g/mol
• Exact Mass: 1010.44
• IUPAC Name: (2S,3R)-1-N-[(1R)-1-[2-[[3-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]pyrazol-1-yl]methyl]-5-chlorophenyl]propyl]-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-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(Cc2ccc(Cl)cc2[C@@H](CC)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2ccn(C)n2)n1)c1ccc(C)cc1
• InChI: InChI=1S/C52H59ClN14O6/c1-8-39(33-12-10-29(3)11-13-33)58-51(72)66-46(38(48(66)69)24-32-22-30(4)57-42(55)26-32)50(71)64(7)44-18-21-65(61-44)28-34-14-15-35(53)27-36(34)40(9-2)59-52(73)67-45(49(70)63(6)43-17-20-62(5)60-43)37(47(67)68)23-31-16-19-56-41(54)25-31/h10-22,25-27,37-40,45-46H,8-9,23-24,28H2,1-7H3,(H2,54,56)(H2,55,57)(H,58,72)(H,59,73)/t37-,38-,39-,40-,45+,46+/m1/s1
• InChIKey: NALUIDYPSYTXDJ-LFMNABODSA-N
• XLogP: 5.68
• TPSA: 252.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-1-N-[(1R)-1-[2-[[3-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]pyrazol-1-yl]methyl]-5-chlorophenyl]propyl]-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139402991) is (2S,3R)-1-N-[(1R)-1-[2-[[3-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]pyrazol-1-yl]methyl]-5-chlorophenyl]propyl]-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

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

The canonical SMILES for (2S,3R)-1-N-[(1R)-1-[2-[[3-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]pyrazol-1-yl]methyl]-5-chlorophenyl]propyl]-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-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(Cc2ccc(Cl)cc2[C@@H](CC)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2ccn(C)n2)n1)c1ccc(C)cc1.

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

The InChIKey is NALUIDYPSYTXDJ-LFMNABODSA-N. The full InChI is InChI=1S/C52H59ClN14O6/c1-8-39(33-12-10-29(3)11-13-33)58-51(72)66-46(38(48(66)69)24-32-22-30(4)57-42(55)26-32)50(71)64(7)44-18-21-65(61-44)28-34-14-15-35(53)27-36(34)40(9-2)59-52(73)67-45(49(70)63(6)43-17-20-62(5)60-43)37(47(67)68)23-31-16-19-56-41(54)25-31/h10-22,25-27,37-40,45-46H,8-9,23-24,28H2,1-7H3,(H2,54,56)(H2,55,57)(H,58,72)(H,59,73)/t37-,38-,39-,40-,45+,46+/m1/s1.

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

(2S,3R)-1-N-[(1R)-1-[2-[[3-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]pyrazol-1-yl]methyl]-5-chlorophenyl]propyl]-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 1011.59 g/mol, XLogP of 5.68, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-N-[(1R)-1-[2-[[3-[[(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-4-oxoazetidine-2-carbonyl]-methylamino]pyrazol-1-yl]methyl]-5-chlorophenyl]propyl]-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).