6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide

C34H46N10O5S — CID 157022587

About 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide

6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 157022587) has the molecular formula C34H46N10O5S and a molecular weight of 706.87 g/mol. Its IUPAC name is 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 157022587
• Molecular Formula: C34H46N10O5S
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.34
• IUPAC Name: 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN(c3cc(C(N)=O)nnc3N)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C34H46N10O5S/c1-19(21-6-8-22(9-7-21)28-20(2)37-18-50-28)38-32(48)26-14-23(45)16-44(26)33(49)29(34(3,4)5)39-27(46)17-42-10-12-43(13-11-42)25-15-24(31(36)47)40-41-30(25)35/h6-9,15,18-19,23,26,29,45H,10-14,16-17H2,1-5H3,(H2,35,41)(H2,36,47)(H,38,48)(H,39,46)/t19-,23+,26-,29+/m0/s1
• InChIKey: LZTJTCPDHIVECC-UMJTZYBFSA-N
• XLogP: 1.08
• TPSA: 213.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 157022587) is 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN(c3cc(C(N)=O)nnc3N)CC2)C(C)(C)C)cc1.

What is the InChIKey of 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is LZTJTCPDHIVECC-UMJTZYBFSA-N. The full InChI is InChI=1S/C34H46N10O5S/c1-19(21-6-8-22(9-7-21)28-20(2)37-18-50-28)38-32(48)26-14-23(45)16-44(26)33(49)29(34(3,4)5)39-27(46)17-42-10-12-43(13-11-42)25-15-24(31(36)47)40-41-30(25)35/h6-9,15,18-19,23,26,29,45H,10-14,16-17H2,1-5H3,(H2,35,41)(H2,36,47)(H,38,48)(H,39,46)/t19-,23+,26-,29+/m0/s1.

What are the key properties of 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide?

6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 706.87 g/mol, XLogP of 1.08, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 157022587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).