methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate

C62H50F3N9O13 — CID 87679261

About methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate

methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate (PubChem CID 87679261) has the molecular formula C62H50F3N9O13 and a molecular weight of 1186.13 g/mol. Its IUPAC name is methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate
• PubChem CID: 87679261
• Molecular Formula: C62H50F3N9O13
• Molecular Weight: 1186.13 g/mol
• Exact Mass: 1185.35
• IUPAC Name: methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate
• SMILES: COC(=O)c1cc(C(=O)c2nc(NC(=O)c3cccc(OCC(=O)NCCNC(=O)COc4cccc(C(=O)Nc5c(C)c(C(=O)c6ccc(NC(=O)C(F)(F)F)c(C(=O)OCc7ccccc7)c6)n6ccccc56)c4)c3)c3ccccn23)ccc1N
• InChI: InChI=1S/C62H50F3N9O13/c1-35-51(47-18-6-8-26-73(47)52(35)53(77)37-21-23-46(69-61(83)62(63,64)65)44(31-37)60(82)87-32-36-12-4-3-5-13-36)70-57(79)39-14-10-16-41(28-39)85-33-49(75)67-24-25-68-50(76)34-86-42-17-11-15-40(29-42)58(80)72-55-48-19-7-9-27-74(48)56(71-55)54(78)38-20-22-45(66)43(30-38)59(81)84-2/h3-23,26-31H,24-25,32-34,66H2,1-2H3,(H,67,75)(H,68,76)(H,69,83)(H,70,79)(H,72,80)
• InChIKey: CYECOVJMBAHBGP-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 298.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1186.13
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate?

The IUPAC name of methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate (CID 87679261) is methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate.

What is the SMILES notation for methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate?

The canonical SMILES for methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate is COC(=O)c1cc(C(=O)c2nc(NC(=O)c3cccc(OCC(=O)NCCNC(=O)COc4cccc(C(=O)Nc5c(C)c(C(=O)c6ccc(NC(=O)C(F)(F)F)c(C(=O)OCc7ccccc7)c6)n6ccccc56)c4)c3)c3ccccn23)ccc1N.

What is the InChIKey of methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate?

The InChIKey is CYECOVJMBAHBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50F3N9O13/c1-35-51(47-18-6-8-26-73(47)52(35)53(77)37-21-23-46(69-61(83)62(63,64)65)44(31-37)60(82)87-32-36-12-4-3-5-13-36)70-57(79)39-14-10-16-41(28-39)85-33-49(75)67-24-25-68-50(76)34-86-42-17-11-15-40(29-42)58(80)72-55-48-19-7-9-27-74(48)56(71-55)54(78)38-20-22-45(66)43(30-38)59(81)84-2/h3-23,26-31H,24-25,32-34,66H2,1-2H3,(H,67,75)(H,68,76)(H,69,83)(H,70,79)(H,72,80).

What are the key properties of methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate?

methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate has a molecular weight of 1186.13 g/mol, XLogP of 7.78, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-5-[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]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate is sourced from PubChem (CID 87679261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).