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

C38H47ClN10O4S — CID 166643519

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

(2S,4R)-1-[(2S)-2-[[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166643519) has the molecular formula C38H47ClN10O4S and a molecular weight of 775.38 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166643519
• Molecular Formula: C38H47ClN10O4S
• Molecular Weight: 775.38 g/mol
• Exact Mass: 774.32
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccnc(N3CCN(c4cc(Cl)nnc4N)CC3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C38H47ClN10O4S/c1-22(25-6-8-26(9-7-25)33-23(2)42-21-54-33)43-36(52)29-18-27(50)20-49(29)37(53)34(38(3,4)5)44-32(51)17-24-10-11-41-31(16-24)48-14-12-47(13-15-48)28-19-30(39)45-46-35(28)40/h6-11,16,19,21-22,27,29,34,50H,12-15,17-18,20H2,1-5H3,(H2,40,46)(H,43,52)(H,44,51)/t22-,27+,29-,34+/m0/s1
• InChIKey: RHKAXRRURMNLOE-DGEHRCJMSA-N
• XLogP: 3.78
• TPSA: 182.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.38
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166643519) is (2S,4R)-1-[(2S)-2-[[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccnc(N3CCN(c4cc(Cl)nnc4N)CC3)c2)C(C)(C)C)cc1.

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

The InChIKey is RHKAXRRURMNLOE-DGEHRCJMSA-N. The full InChI is InChI=1S/C38H47ClN10O4S/c1-22(25-6-8-26(9-7-25)33-23(2)42-21-54-33)43-36(52)29-18-27(50)20-49(29)37(53)34(38(3,4)5)44-32(51)17-24-10-11-41-31(16-24)48-14-12-47(13-15-48)28-19-30(39)45-46-35(28)40/h6-11,16,19,21-22,27,29,34,50H,12-15,17-18,20H2,1-5H3,(H2,40,46)(H,43,52)(H,44,51)/t22-,27+,29-,34+/m0/s1.

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

(2S,4R)-1-[(2S)-2-[[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 775.38 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166643519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).