2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid

C72H56F6N8O14 — CID 87680284

IUPAC2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCc1c(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)O)c5Cc5ccccc5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C72H56F6N8O14/c1-39-59(53-23-9-11-31-85(53)61(39)63(89)47-25-27-51(81-69(97)71(73,74)75)57(67(93)94)49(47)33-41-15-5-3-6-16-41)83-65(91)43-19-13-21-45(35-43)99-37-55(87)79-29-30-80-56(88)38-100-46-22-14-20-44(36-46)66(92)84-60-40(2)62(86-32-12-10-24-54(60)86)64(90)48-26-28-52(82-70(98)72(76,77)78)58(68(95)96)50(48)34-42-17-7-4-8-18-42/h3-28,31-32,35-36H,29-30,33-34,37-38H2,1-2H3,(H,79,87)(H,80,88)(H,81,97)(H,82,98)(H,83,91)(H,84,92)(H,93,94)(H,95,96)
InChIKeyGABDMUAEYRRQEZ-UHFFFAOYSA-N
MW1371.27 g/mol
LogP11.05
Rot. Bonds25

About 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid

2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 87680284) has the molecular formula C72H56F6N8O14 and a molecular weight of 1371.27 g/mol. Its IUPAC name is 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID87680284
Molecular FormulaC72H56F6N8O14
Molecular Weight1371.27 g/mol
Exact Mass1370.38
IUPAC Name2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCc1c(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)O)c5Cc5ccccc5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C72H56F6N8O14/c1-39-59(53-23-9-11-31-85(53)61(39)63(89)47-25-27-51(81-69(97)71(73,74)75)57(67(93)94)49(47)33-41-15-5-3-6-16-41)83-65(91)43-19-13-21-45(35-43)99-37-55(87)79-29-30-80-56(88)38-100-46-22-14-20-44(36-46)66(92)84-60-40(2)62(86-32-12-10-24-54(60)86)64(90)48-26-28-52(82-70(98)72(76,77)78)58(68(95)96)50(48)34-42-17-7-4-8-18-42/h3-28,31-32,35-36H,29-30,33-34,37-38H2,1-2H3,(H,79,87)(H,80,88)(H,81,97)(H,82,98)(H,83,91)(H,84,92)(H,93,94)(H,95,96)
InChIKeyGABDMUAEYRRQEZ-UHFFFAOYSA-N
XLogP11.05
TPSA310.62 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001371.27
LogP ≤ 511.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 87680284) is 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid is Cc1c(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)O)c5Cc5ccccc5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is GABDMUAEYRRQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56F6N8O14/c1-39-59(53-23-9-11-31-85(53)61(39)63(89)47-25-27-51(81-69(97)71(73,74)75)57(67(93)94)49(47)33-41-15-5-3-6-16-41)83-65(91)43-19-13-21-45(35-43)99-37-55(87)79-29-30-80-56(88)38-100-46-22-14-20-44(36-46)66(92)84-60-40(2)62(86-32-12-10-24-54(60)86)64(90)48-26-28-52(82-70(98)72(76,77)78)58(68(95)96)50(48)34-42-17-7-4-8-18-42/h3-28,31-32,35-36H,29-30,33-34,37-38H2,1-2H3,(H,79,87)(H,80,88)(H,81,97)(H,82,98)(H,83,91)(H,84,92)(H,93,94)(H,95,96).
What are the key properties of 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 1371.27 g/mol, XLogP of 11.05, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 87680284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).