(2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H73N5O11S — CID 158573492

About (2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 158573492) has the molecular formula C54H73N5O11S and a molecular weight of 1000.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-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-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 158573492
• Molecular Formula: C54H73N5O11S
• Molecular Weight: 1000.27 g/mol
• Exact Mass: 999.50
• IUPAC Name: (2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-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](CC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCc2ccc3c(c2)Cc2ccncc2-3)C(C)(C)C)cc1
• InChI: InChI=1S/C54H73N5O11S/c1-37(40-8-10-41(11-9-40)51-38(2)57-36-71-51)58-52(63)49-33-45(61)35-59(49)53(64)48(54(3,4)5)32-44(60)15-18-65-20-22-67-24-26-69-28-29-70-27-25-68-23-21-66-19-17-56-50(62)13-7-39-6-12-46-43(30-39)31-42-14-16-55-34-47(42)46/h6,8-12,14,16,30,34,36-37,45,48-49,61H,7,13,15,17-29,31-33,35H2,1-5H3,(H,56,62)(H,58,63)/t37-,45+,48+,49-/m0/s1
• InChIKey: HSJHPOYOVCCELE-RGKDLAAVSA-N
• XLogP: 6.08
• TPSA: 196.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.27
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-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-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 158573492) is (2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-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-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-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-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-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](CC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCc2ccc3c(c2)Cc2ccncc2-3)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is HSJHPOYOVCCELE-RGKDLAAVSA-N. The full InChI is InChI=1S/C54H73N5O11S/c1-37(40-8-10-41(11-9-40)51-38(2)57-36-71-51)58-52(63)49-33-45(61)35-59(49)53(64)48(54(3,4)5)32-44(60)15-18-65-20-22-67-24-26-69-28-29-70-27-25-68-23-21-66-19-17-56-50(62)13-7-39-6-12-46-43(30-39)31-42-14-16-55-34-47(42)46/h6,8-12,14,16,30,34,36-37,45,48-49,61H,7,13,15,17-29,31-33,35H2,1-5H3,(H,56,62)(H,58,63)/t37-,45+,48+,49-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1000.27 g/mol, XLogP of 6.08, 31 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-tert-butyl-6-[2-[2-[2-[2-[2-[2-[3-(5H-indeno[1,2-c]pyridin-7-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158573492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).