(2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C34H47N9O5S — CID 166708181

About (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166708181) has the molecular formula C34H47N9O5S and a molecular weight of 693.88 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166708181
• Molecular Formula: C34H47N9O5S
• Molecular Weight: 693.88 g/mol
• Exact Mass: 693.34
• IUPAC Name: (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(c3cc(CO)nnc3N)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C34H47N9O5S/c1-20(22-6-8-23(9-7-22)29-21(2)36-19-49-29)37-32(47)27-15-25(45)16-43(27)33(48)30(34(3,4)5)38-28(46)17-41-10-12-42(13-11-41)26-14-24(18-44)39-40-31(26)35/h6-9,14,19-20,25,27,30,44-45H,10-13,15-18H2,1-5H3,(H2,35,40)(H,37,47)(H,38,46)/t20?,25-,27+,30?/m1/s1
• InChIKey: LQOOKBZMPCQGRA-XDGJHLRESA-N
• XLogP: 1.48
• TPSA: 190.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.88
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166708181) is (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(c3cc(CO)nnc3N)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LQOOKBZMPCQGRA-XDGJHLRESA-N. The full InChI is InChI=1S/C34H47N9O5S/c1-20(22-6-8-23(9-7-22)29-21(2)36-19-49-29)37-32(47)27-15-25(45)16-43(27)33(48)30(34(3,4)5)38-28(46)17-41-10-12-42(13-11-41)26-14-24(18-44)39-40-31(26)35/h6-9,14,19-20,25,27,30,44-45H,10-13,15-18H2,1-5H3,(H2,35,40)(H,37,47)(H,38,46)/t20?,25-,27+,30?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 693.88 g/mol, XLogP of 1.48, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166708181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).