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]benzoic acid

C61H48F3N9O13 — CID 91441195

About 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]benzoic acid

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]benzoic acid (PubChem CID 91441195) has the molecular formula C61H48F3N9O13 and a molecular weight of 1172.10 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

• Compound Name: 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]benzoic acid
• PubChem CID: 91441195
• Molecular Formula: C61H48F3N9O13
• Molecular Weight: 1172.10 g/mol
• Exact Mass: 1171.33
• IUPAC Name: 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]benzoic acid
• SMILES: Cc1c(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)Nc4nc(C(=O)c5ccc(N)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C61H48F3N9O13/c1-34-50(46-17-5-7-25-72(46)51(34)52(76)36-20-22-45(68-60(83)61(62,63)64)43(30-36)59(82)86-31-35-11-3-2-4-12-35)69-56(78)38-13-9-15-40(27-38)84-32-48(74)66-23-24-67-49(75)33-85-41-16-10-14-39(28-41)57(79)71-54-47-18-6-8-26-73(47)55(70-54)53(77)37-19-21-44(65)42(29-37)58(80)81/h2-22,25-30H,23-24,31-33,65H2,1H3,(H,66,74)(H,67,75)(H,68,83)(H,69,78)(H,71,79)(H,80,81)
• InChIKey: SPUFMFGXKDLHDA-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 309.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1172.10
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 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]benzoic acid?

The IUPAC name of 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]benzoic acid (CID 91441195) is 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]benzoic acid.

What is the SMILES notation for 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]benzoic acid?

The canonical SMILES for 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]benzoic acid is Cc1c(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)Nc4nc(C(=O)c5ccc(N)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)OCc2ccccc2)c1.

What is the InChIKey of 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]benzoic acid?

The InChIKey is SPUFMFGXKDLHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48F3N9O13/c1-34-50(46-17-5-7-25-72(46)51(34)52(76)36-20-22-45(68-60(83)61(62,63)64)43(30-36)59(82)86-31-35-11-3-2-4-12-35)69-56(78)38-13-9-15-40(27-38)84-32-48(74)66-23-24-67-49(75)33-85-41-16-10-14-39(28-41)57(79)71-54-47-18-6-8-26-73(47)55(70-54)53(77)37-19-21-44(65)42(29-37)58(80)81/h2-22,25-30H,23-24,31-33,65H2,1H3,(H,66,74)(H,67,75)(H,68,83)(H,69,78)(H,71,79)(H,80,81).

What are the key properties of 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]benzoic acid?

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]benzoic acid has a molecular weight of 1172.10 g/mol, XLogP of 7.69, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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]benzoic acid is sourced from PubChem (CID 91441195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).