5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide

C45H49N9O9S — CID 155091437

About 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide

5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide (PubChem CID 155091437) has the molecular formula C45H49N9O9S and a molecular weight of 892.01 g/mol. Its IUPAC name is 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide
• PubChem CID: 155091437
• Molecular Formula: C45H49N9O9S
• Molecular Weight: 892.01 g/mol
• Exact Mass: 891.34
• IUPAC Name: 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOc2ccc(C(=O)Nc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C45H49N9O9S/c1-26-39(64-25-48-26)28-8-6-27(7-9-28)22-47-42(59)35-21-30(55)24-54(35)44(60)40(45(2,3)4)51-37(56)16-17-61-18-19-62-31-11-12-32(46-23-31)41(58)49-29-10-14-36-34(20-29)50-43(63-36)33-13-15-38(57)53(5)52-33/h6-15,20,23,25,30,35,40,55H,16-19,21-22,24H2,1-5H3,(H,47,59)(H,49,58)(H,51,56)/t30-,35+,40-/m1/s1
• InChIKey: AWOHWBFWBCPVMC-LMKVZTAHSA-N
• XLogP: 4.26
• TPSA: 233.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.01
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide (CID 155091437) is 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOc2ccc(C(=O)Nc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)C(C)(C)C)cc1.

What is the InChIKey of 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide?

The InChIKey is AWOHWBFWBCPVMC-LMKVZTAHSA-N. The full InChI is InChI=1S/C45H49N9O9S/c1-26-39(64-25-48-26)28-8-6-27(7-9-28)22-47-42(59)35-21-30(55)24-54(35)44(60)40(45(2,3)4)51-37(56)16-17-61-18-19-62-31-11-12-32(46-23-31)41(58)49-29-10-14-36-34(20-29)50-43(63-36)33-13-15-38(57)53(5)52-33/h6-15,20,23,25,30,35,40,55H,16-19,21-22,24H2,1-5H3,(H,47,59)(H,49,58)(H,51,56)/t30-,35+,40-/m1/s1.

What are the key properties of 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide?

5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide has a molecular weight of 892.01 g/mol, XLogP of 4.26, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155091437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).