benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate

C72H56F6N8O14 — CID 87679515

IUPACbenzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCc1c(C(=O)c2ccc(NC(=O)C(F)(F)F)c(C(=O)OCc3ccccc3)c2)c2ccccn2c1NC(=O)c1ccc(OCC(=O)NCCNC(=O)COc2ccc(C(=O)Nc3c(C)c(C(=O)c4ccc(NC(=O)C(F)(F)F)c(C(=O)OCc5ccccc5)c4)c4ccccn34)cc2)cc1
InChIInChI=1S/C72H56F6N8O14/c1-41-59(61(89)47-23-29-53(81-69(95)71(73,74)75)51(35-47)67(93)99-37-43-13-5-3-6-14-43)55-17-9-11-33-85(55)63(41)83-65(91)45-19-25-49(26-20-45)97-39-57(87)79-31-32-80-58(88)40-98-50-27-21-46(22-28-50)66(92)84-64-42(2)60(56-18-10-12-34-86(56)64)62(90)48-24-30-54(82-70(96)72(76,77)78)52(36-48)68(94)100-38-44-15-7-4-8-16-44/h3-30,33-36H,31-32,37-40H2,1-2H3,(H,79,87)(H,80,88)(H,81,95)(H,82,96)(H,83,91)(H,84,92)
InChIKeyZBMSMFJYQWFZJR-UHFFFAOYSA-N
MW1371.27 g/mol
LogP11.18
Rot. Bonds25

About benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate

benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 87679515) has the molecular formula C72H56F6N8O14 and a molecular weight of 1371.27 g/mol. Its IUPAC name is benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namebenzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID87679515
Molecular FormulaC72H56F6N8O14
Molecular Weight1371.27 g/mol
Exact Mass1370.38
IUPAC Namebenzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCc1c(C(=O)c2ccc(NC(=O)C(F)(F)F)c(C(=O)OCc3ccccc3)c2)c2ccccn2c1NC(=O)c1ccc(OCC(=O)NCCNC(=O)COc2ccc(C(=O)Nc3c(C)c(C(=O)c4ccc(NC(=O)C(F)(F)F)c(C(=O)OCc5ccccc5)c4)c4ccccn34)cc2)cc1
InChIInChI=1S/C72H56F6N8O14/c1-41-59(61(89)47-23-29-53(81-69(95)71(73,74)75)51(35-47)67(93)99-37-43-13-5-3-6-14-43)55-17-9-11-33-85(55)63(41)83-65(91)45-19-25-49(26-20-45)97-39-57(87)79-31-32-80-58(88)40-98-50-27-21-46(22-28-50)66(92)84-64-42(2)60(56-18-10-12-34-86(56)64)62(90)48-24-30-54(82-70(96)72(76,77)78)52(36-48)68(94)100-38-44-15-7-4-8-16-44/h3-30,33-36H,31-32,37-40H2,1-2H3,(H,79,87)(H,80,88)(H,81,95)(H,82,96)(H,83,91)(H,84,92)
InChIKeyZBMSMFJYQWFZJR-UHFFFAOYSA-N
XLogP11.18
TPSA288.62 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001371.27
LogP ≤ 511.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 87679515) is benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate is Cc1c(C(=O)c2ccc(NC(=O)C(F)(F)F)c(C(=O)OCc3ccccc3)c2)c2ccccn2c1NC(=O)c1ccc(OCC(=O)NCCNC(=O)COc2ccc(C(=O)Nc3c(C)c(C(=O)c4ccc(NC(=O)C(F)(F)F)c(C(=O)OCc5ccccc5)c4)c4ccccn34)cc2)cc1.
What is the InChIKey of benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is ZBMSMFJYQWFZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56F6N8O14/c1-41-59(61(89)47-23-29-53(81-69(95)71(73,74)75)51(35-47)67(93)99-37-43-13-5-3-6-14-43)55-17-9-11-33-85(55)63(41)83-65(91)45-19-25-49(26-20-45)97-39-57(87)79-31-32-80-58(88)40-98-50-27-21-46(22-28-50)66(92)84-64-42(2)60(56-18-10-12-34-86(56)64)62(90)48-24-30-54(82-70(96)72(76,77)78)52(36-48)68(94)100-38-44-15-7-4-8-16-44/h3-30,33-36H,31-32,37-40H2,1-2H3,(H,79,87)(H,80,88)(H,81,95)(H,82,96)(H,83,91)(H,84,92).
What are the key properties of benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 1371.27 g/mol, XLogP of 11.18, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-methyl-3-[[4-[2-[2-[[2-[4-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 87679515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).