N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

C61H72F2N8O8S — CID 157347612

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 157347612) has the molecular formula C61H72F2N8O8S and a molecular weight of 1115.36 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 157347612
• Molecular Formula: C61H72F2N8O8S
• Molecular Weight: 1115.36 g/mol
• Exact Mass: 1114.52
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCCC(=O)CN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C61H72F2N8O8S/c1-38-57(80-37-64-38)42-11-7-39(8-12-42)10-16-56(75)55-33-48(73)35-71(55)60(77)52(61(2,3)4)32-49(74)36-79-23-5-6-47(72)34-69-19-21-70(22-20-69)46-13-14-50(54(31-46)65-45-17-24-78-25-18-45)59(76)66-58-51-29-40(9-15-53(51)67-68-58)26-41-27-43(62)30-44(63)28-41/h7-9,11-15,27-31,37,45,48,52,55,65,73H,5-6,10,16-26,32-36H2,1-4H3,(H2,66,67,68,76)/t48-,52-,55+/m1/s1
• InChIKey: BHDRYALABHSYCH-SUPNCFSFSA-N
• XLogP: 8.98
• TPSA: 199.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.36
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
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 N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 157347612) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCCC(=O)CN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The InChIKey is BHDRYALABHSYCH-SUPNCFSFSA-N. The full InChI is InChI=1S/C61H72F2N8O8S/c1-38-57(80-37-64-38)42-11-7-39(8-12-42)10-16-56(75)55-33-48(73)35-71(55)60(77)52(61(2,3)4)32-49(74)36-79-23-5-6-47(72)34-69-19-21-70(22-20-69)46-13-14-50(54(31-46)65-45-17-24-78-25-18-45)59(76)66-58-51-29-40(9-15-53(51)67-68-58)26-41-27-43(62)30-44(63)28-41/h7-9,11-15,27-31,37,45,48,52,55,65,73H,5-6,10,16-26,32-36H2,1-4H3,(H2,66,67,68,76)/t48-,52-,55+/m1/s1.

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 1115.36 g/mol, XLogP of 8.98, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]-2-oxopentyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 157347612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).