N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide

C36H48N6O7S — CID 159457520

About N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide

N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide (PubChem CID 159457520) has the molecular formula C36H48N6O7S and a molecular weight of 708.88 g/mol. Its IUPAC name is N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide
• PubChem CID: 159457520
• Molecular Formula: C36H48N6O7S
• Molecular Weight: 708.88 g/mol
• Exact Mass: 708.33
• IUPAC Name: N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)CCOCCOCCNC(=O)c2ccccn2)C(C)(C)C)cc1
• InChI: InChI=1S/C36H48N6O7S/c1-23(25-9-11-26(12-10-25)31-24(2)39-22-50-31)40-34(46)29-20-27(43)21-42(29)35(47)32(36(3,4)5)41-30(44)13-16-48-18-19-49-17-15-38-33(45)28-8-6-7-14-37-28/h6-12,14,22-23,27,29,32,43H,13,15-21H2,1-5H3,(H,38,45)(H,40,46)(H,41,44)/t23-,27+,29-,32-/m0/s1
• InChIKey: LUEBZFPJUJDRNS-OURHBEHXSA-N
• XLogP: 3.04
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide (CID 159457520) is N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)CCOCCOCCNC(=O)c2ccccn2)C(C)(C)C)cc1.

What is the InChIKey of N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide?

The InChIKey is LUEBZFPJUJDRNS-OURHBEHXSA-N. The full InChI is InChI=1S/C36H48N6O7S/c1-23(25-9-11-26(12-10-25)31-24(2)39-22-50-31)40-34(46)29-20-27(43)21-42(29)35(47)32(36(3,4)5)41-30(44)13-16-48-18-19-49-17-15-38-33(45)28-8-6-7-14-37-28/h6-12,14,22-23,27,29,32,43H,13,15-21H2,1-5H3,(H,38,45)(H,40,46)(H,41,44)/t23-,27+,29-,32-/m0/s1.

What are the key properties of N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide?

N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide has a molecular weight of 708.88 g/mol, XLogP of 3.04, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[[(2R)-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]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 159457520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).