2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide

C107H115Cl2F2N11O18S2 — CID 165003433

IUPAC2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide
SMILESCC(C)CC(CC(=O)C(CC(=O)CNC(=O)CCC(N)C(=O)NCC(=O)CC(Cc1ccccc1)C(=O)CC(CC(C)C)C(=O)CCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)Cc1ccccc1)C(=O)CCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C107H115Cl2F2N11O18S2/c1-67(2)45-75(94(125)32-39-103(130)121(41-43-141(5,133)134)61-85-27-36-98(139-85)73-23-30-92-87(53-73)105(117-65-115-92)119-81-25-34-100(89(108)57-81)137-63-71-19-13-21-79(110)49-71)55-96(127)77(47-69-15-9-7-10-16-69)51-83(123)59-113-102(129)38-29-91(112)107(132)114-60-84(124)52-78(48-70-17-11-8-12-18-70)97(128)56-76(46-68(3)4)95(126)33-40-104(131)122(42-44-142(6,135)136)62-86-28-37-99(140-86)74-24-31-93-88(54-74)106(118-66-116-93)120-82-26-35-101(90(109)58-82)138-64-72-20-14-22-80(111)50-72/h7-28,30-31,34-37,49-50,53-54,57-58,65-68,75-78,91H,29,32-33,38-48,51-52,55-56,59-64,112H2,1-6H3,(H,113,129)(H,114,132)(H,115,117,119)(H,116,118,120)
InChIKeyIPGJEBKBDZVHFJ-UHFFFAOYSA-N
MW2016.19 g/mol
LogP17.69
Rot. Bonds56

About 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide

2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide (PubChem CID 165003433) has the molecular formula C107H115Cl2F2N11O18S2 and a molecular weight of 2016.19 g/mol. Its IUPAC name is 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide.

Molecular Properties

Compound Name2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide
PubChem CID165003433
Molecular FormulaC107H115Cl2F2N11O18S2
Molecular Weight2016.19 g/mol
Exact Mass2013.72
IUPAC Name2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide
SMILESCC(C)CC(CC(=O)C(CC(=O)CNC(=O)CCC(N)C(=O)NCC(=O)CC(Cc1ccccc1)C(=O)CC(CC(C)C)C(=O)CCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)Cc1ccccc1)C(=O)CCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C107H115Cl2F2N11O18S2/c1-67(2)45-75(94(125)32-39-103(130)121(41-43-141(5,133)134)61-85-27-36-98(139-85)73-23-30-92-87(53-73)105(117-65-115-92)119-81-25-34-100(89(108)57-81)137-63-71-19-13-21-79(110)49-71)55-96(127)77(47-69-15-9-7-10-16-69)51-83(123)59-113-102(129)38-29-91(112)107(132)114-60-84(124)52-78(48-70-17-11-8-12-18-70)97(128)56-76(46-68(3)4)95(126)33-40-104(131)122(42-44-142(6,135)136)62-86-28-37-99(140-86)74-24-31-93-88(54-74)106(118-66-116-93)120-82-26-35-101(90(109)58-82)138-64-72-20-14-22-80(111)50-72/h7-28,30-31,34-37,49-50,53-54,57-58,65-68,75-78,91H,29,32-33,38-48,51-52,55-56,59-64,112H2,1-6H3,(H,113,129)(H,114,132)(H,115,117,119)(H,116,118,120)
InChIKeyIPGJEBKBDZVHFJ-UHFFFAOYSA-N
XLogP17.69
TPSA415.90 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds56
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002016.19
LogP ≤ 517.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide?
The IUPAC name of 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide (CID 165003433) is 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide.
What is the SMILES notation for 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide?
The canonical SMILES for 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide is CC(C)CC(CC(=O)C(CC(=O)CNC(=O)CCC(N)C(=O)NCC(=O)CC(Cc1ccccc1)C(=O)CC(CC(C)C)C(=O)CCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)Cc1ccccc1)C(=O)CCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.
What is the InChIKey of 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide?
The InChIKey is IPGJEBKBDZVHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H115Cl2F2N11O18S2/c1-67(2)45-75(94(125)32-39-103(130)121(41-43-141(5,133)134)61-85-27-36-98(139-85)73-23-30-92-87(53-73)105(117-65-115-92)119-81-25-34-100(89(108)57-81)137-63-71-19-13-21-79(110)49-71)55-96(127)77(47-69-15-9-7-10-16-69)51-83(123)59-113-102(129)38-29-91(112)107(132)114-60-84(124)52-78(48-70-17-11-8-12-18-70)97(128)56-76(46-68(3)4)95(126)33-40-104(131)122(42-44-142(6,135)136)62-86-28-37-99(140-86)74-24-31-93-88(54-74)106(118-66-116-93)120-82-26-35-101(90(109)58-82)138-64-72-20-14-22-80(111)50-72/h7-28,30-31,34-37,49-50,53-54,57-58,65-68,75-78,91H,29,32-33,38-48,51-52,55-56,59-64,112H2,1-6H3,(H,113,129)(H,114,132)(H,115,117,119)(H,116,118,120).
What are the key properties of 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide?
2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide has a molecular weight of 2016.19 g/mol, XLogP of 17.69, 56 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide is sourced from PubChem (CID 165003433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).