disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate

C40H48N8Na2O5S — CID 162460677

About disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate

disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate (PubChem CID 162460677) has the molecular formula C40H48N8Na2O5S and a molecular weight of 798.92 g/mol. Its IUPAC name is disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate.

Molecular Properties

• Compound Name: disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate
• PubChem CID: 162460677
• Molecular Formula: C40H48N8Na2O5S
• Molecular Weight: 798.92 g/mol
• Exact Mass: 798.33
• IUPAC Name: disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H]([O-])CN2C(=O)[C@@H](NC(=O)CC2CCN(c3cc(-c4ccccc4[O-])nnc3N)CC2)C(C)(C)C)cc1.[Na+].[Na+]
• InChI: InChI=1S/C40H49N8O5S.2Na/c1-23(26-10-12-27(13-11-26)35-24(2)42-22-54-35)43-38(52)32-19-28(49)21-48(32)39(53)36(40(3,4)5)44-34(51)18-25-14-16-47(17-15-25)31-20-30(45-46-37(31)41)29-8-6-7-9-33(29)50;;/h6-13,20,22-23,25,28,32,36,50H,14-19,21H2,1-5H3,(H2,41,46)(H,43,52)(H,44,51);;/q-1;2*+1/p-1/t23-,28+,32-,36+;;/m0../s1
• InChIKey: JIPMIAOQBSVDRB-IHDAYHDBSA-M
• XLogP: -2.42
• TPSA: 192.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.92
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate?

The IUPAC name of disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate (CID 162460677) is disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate.

What is the SMILES notation for disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate?

The canonical SMILES for disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H]([O-])CN2C(=O)[C@@H](NC(=O)CC2CCN(c3cc(-c4ccccc4[O-])nnc3N)CC2)C(C)(C)C)cc1.[Na+].[Na+].

What is the InChIKey of disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate?

The InChIKey is JIPMIAOQBSVDRB-IHDAYHDBSA-M. The full InChI is InChI=1S/C40H49N8O5S.2Na/c1-23(26-10-12-27(13-11-26)35-24(2)42-22-54-35)43-38(52)32-19-28(49)21-48(32)39(53)36(40(3,4)5)44-34(51)18-25-14-16-47(17-15-25)31-20-30(45-46-37(31)41)29-8-6-7-9-33(29)50;;/h6-13,20,22-23,25,28,32,36,50H,14-19,21H2,1-5H3,(H2,41,46)(H,43,52)(H,44,51);;/q-1;2*+1/p-1/t23-,28+,32-,36+;;/m0../s1.

What are the key properties of disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate?

disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate has a molecular weight of 798.92 g/mol, XLogP of -2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3R,5S)-1-[(2S)-2-[[2-[1-[3-amino-6-(2-oxidophenyl)pyridazin-4-yl]piperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-olate is sourced from PubChem (CID 162460677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).