5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid

C65H50F6N8O14 — CID 87261235

IUPAC5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCc1c(NC(=O)c2cccc(OCCNC(=O)CNC(=O)COc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)OCc6ccccc6)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C65H50F6N8O14/c1-35-52(48-18-6-8-25-78(48)54(35)56(82)38-20-22-46(44(30-38)60(86)87)74-62(89)64(66,67)68)76-58(84)40-14-10-16-42(28-40)91-27-24-72-50(80)32-73-51(81)34-92-43-17-11-15-41(29-43)59(85)77-53-36(2)55(79-26-9-7-19-49(53)79)57(83)39-21-23-47(75-63(90)65(69,70)71)45(31-39)61(88)93-33-37-12-4-3-5-13-37/h3-23,25-26,28-31H,24,27,32-34H2,1-2H3,(H,72,80)(H,73,81)(H,74,89)(H,75,90)(H,76,84)(H,77,85)(H,86,87)
InChIKeyBRXDVBXQTZFYTR-UHFFFAOYSA-N
MW1281.14 g/mol
LogP9.52
Rot. Bonds23

About 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid

5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 87261235) has the molecular formula C65H50F6N8O14 and a molecular weight of 1281.14 g/mol. Its IUPAC name is 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID87261235
Molecular FormulaC65H50F6N8O14
Molecular Weight1281.14 g/mol
Exact Mass1280.34
IUPAC Name5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCc1c(NC(=O)c2cccc(OCCNC(=O)CNC(=O)COc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)OCc6ccccc6)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C65H50F6N8O14/c1-35-52(48-18-6-8-25-78(48)54(35)56(82)38-20-22-46(44(30-38)60(86)87)74-62(89)64(66,67)68)76-58(84)40-14-10-16-42(28-40)91-27-24-72-50(80)32-73-51(81)34-92-43-17-11-15-41(29-43)59(85)77-53-36(2)55(79-26-9-7-19-49(53)79)57(83)39-21-23-47(75-63(90)65(69,70)71)45(31-39)61(88)93-33-37-12-4-3-5-13-37/h3-23,25-26,28-31H,24,27,32-34H2,1-2H3,(H,72,80)(H,73,81)(H,74,89)(H,75,90)(H,76,84)(H,77,85)(H,86,87)
InChIKeyBRXDVBXQTZFYTR-UHFFFAOYSA-N
XLogP9.52
TPSA299.62 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001281.14
LogP ≤ 59.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 87261235) is 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid is Cc1c(NC(=O)c2cccc(OCCNC(=O)CNC(=O)COc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)OCc6ccccc6)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is BRXDVBXQTZFYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50F6N8O14/c1-35-52(48-18-6-8-25-78(48)54(35)56(82)38-20-22-46(44(30-38)60(86)87)74-62(89)64(66,67)68)76-58(84)40-14-10-16-42(28-40)91-27-24-72-50(80)32-73-51(81)34-92-43-17-11-15-41(29-43)59(85)77-53-36(2)55(79-26-9-7-19-49(53)79)57(83)39-21-23-47(75-63(90)65(69,70)71)45(31-39)61(88)93-33-37-12-4-3-5-13-37/h3-23,25-26,28-31H,24,27,32-34H2,1-2H3,(H,72,80)(H,73,81)(H,74,89)(H,75,90)(H,76,84)(H,77,85)(H,86,87).
What are the key properties of 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 1281.14 g/mol, XLogP of 9.52, 23 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 87261235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).