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

C71H56F6N8O13 — CID 87678937

IUPACbenzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]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)c1cccc(OCCNC(=O)NCCOc2cccc(C(=O)Nc3c(C)c(C(=O)c4ccc(NC(=O)C(F)(F)F)c(C(=O)OCc5ccccc5)c4)c4ccccn34)c2)c1
InChIInChI=1S/C71H56F6N8O13/c1-41-57(59(86)45-25-27-53(80-67(92)70(72,73)74)51(37-45)65(90)97-39-43-15-5-3-6-16-43)55-23-9-11-31-84(55)61(41)82-63(88)47-19-13-21-49(35-47)95-33-29-78-69(94)79-30-34-96-50-22-14-20-48(36-50)64(89)83-62-42(2)58(56-24-10-12-32-85(56)62)60(87)46-26-28-54(81-68(93)71(75,76)77)52(38-46)66(91)98-40-44-17-7-4-8-18-44/h3-28,31-32,35-38H,29-30,33-34,39-40H2,1-2H3,(H,80,92)(H,81,93)(H,82,88)(H,83,89)(H2,78,79,94)
InChIKeyOAHNRXMRMHSHBX-UHFFFAOYSA-N
MW1343.26 g/mol
LogP12.25
Rot. Bonds24

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

benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 87678937) has the molecular formula C71H56F6N8O13 and a molecular weight of 1343.26 g/mol. Its IUPAC name is benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namebenzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID87678937
Molecular FormulaC71H56F6N8O13
Molecular Weight1343.26 g/mol
Exact Mass1342.39
IUPAC Namebenzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]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)c1cccc(OCCNC(=O)NCCOc2cccc(C(=O)Nc3c(C)c(C(=O)c4ccc(NC(=O)C(F)(F)F)c(C(=O)OCc5ccccc5)c4)c4ccccn34)c2)c1
InChIInChI=1S/C71H56F6N8O13/c1-41-57(59(86)45-25-27-53(80-67(92)70(72,73)74)51(37-45)65(90)97-39-43-15-5-3-6-16-43)55-23-9-11-31-84(55)61(41)82-63(88)47-19-13-21-49(35-47)95-33-29-78-69(94)79-30-34-96-50-22-14-20-48(36-50)64(89)83-62-42(2)58(56-24-10-12-32-85(56)62)60(87)46-26-28-54(81-68(93)71(75,76)77)52(38-46)66(91)98-40-44-17-7-4-8-18-44/h3-28,31-32,35-38H,29-30,33-34,39-40H2,1-2H3,(H,80,92)(H,81,93)(H,82,88)(H,83,89)(H2,78,79,94)
InChIKeyOAHNRXMRMHSHBX-UHFFFAOYSA-N
XLogP12.25
TPSA271.55 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001343.26
LogP ≤ 512.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 87678937) is benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]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)c1cccc(OCCNC(=O)NCCOc2cccc(C(=O)Nc3c(C)c(C(=O)c4ccc(NC(=O)C(F)(F)F)c(C(=O)OCc5ccccc5)c4)c4ccccn34)c2)c1.
What is the InChIKey of benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is OAHNRXMRMHSHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H56F6N8O13/c1-41-57(59(86)45-25-27-53(80-67(92)70(72,73)74)51(37-45)65(90)97-39-43-15-5-3-6-16-43)55-23-9-11-31-84(55)61(41)82-63(88)47-19-13-21-49(35-47)95-33-29-78-69(94)79-30-34-96-50-22-14-20-48(36-50)64(89)83-62-42(2)58(56-24-10-12-32-85(56)62)60(87)46-26-28-54(81-68(93)71(75,76)77)52(38-46)66(91)98-40-44-17-7-4-8-18-44/h3-28,31-32,35-38H,29-30,33-34,39-40H2,1-2H3,(H,80,92)(H,81,93)(H,82,88)(H,83,89)(H2,78,79,94).
What are the key properties of benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 1343.26 g/mol, XLogP of 12.25, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-methyl-3-[[3-[2-[2-[3-[[2-methyl-1-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-3-yl]carbamoyl]phenoxy]ethylcarbamoylamino]ethoxy]benzoyl]amino]indolizine-1-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 87678937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).