tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate

C111H121Cl2F2N11O20S2 — CID 165067288

IUPACtert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate
SMILESCC(C)CC(CC(=O)C(CC(=O)CNCC(=O)C(NC(=O)OC(C)(C)C)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/C111H121Cl2F2N11O20S2/c1-69(2)46-77(95(129)34-40-104(134)125(42-44-147(8,138)139)63-87-30-38-100(144-87)75-26-32-93-89(54-75)107(120-67-118-93)122-83-28-36-102(91(112)58-83)142-65-73-22-16-24-81(114)50-73)56-97(131)79(48-71-18-12-10-13-19-71)52-85(127)60-116-62-99(133)106(124-110(137)146-111(5,6)7)109(136)117-61-86(128)53-80(49-72-20-14-11-15-21-72)98(132)57-78(47-70(3)4)96(130)35-41-105(135)126(43-45-148(9,140)141)64-88-31-39-101(145-88)76-27-33-94-90(55-76)108(121-68-119-94)123-84-29-37-103(92(113)59-84)143-66-74-23-17-25-82(115)51-74/h10-33,36-39,50-51,54-55,58-59,67-70,77-80,106,116H,34-35,40-49,52-53,56-57,60-66H2,1-9H3,(H,117,136)(H,124,137)(H,118,120,122)(H,119,121,123)
InChIKeySEGXZXTZEARRQB-UHFFFAOYSA-N
MW2102.28 g/mol
LogP18.52
Rot. Bonds57

About tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate

tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate (PubChem CID 165067288) has the molecular formula C111H121Cl2F2N11O20S2 and a molecular weight of 2102.28 g/mol. Its IUPAC name is tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate
PubChem CID165067288
Molecular FormulaC111H121Cl2F2N11O20S2
Molecular Weight2102.28 g/mol
Exact Mass2099.76
IUPAC Nametert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate
SMILESCC(C)CC(CC(=O)C(CC(=O)CNCC(=O)C(NC(=O)OC(C)(C)C)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/C111H121Cl2F2N11O20S2/c1-69(2)46-77(95(129)34-40-104(134)125(42-44-147(8,138)139)63-87-30-38-100(144-87)75-26-32-93-89(54-75)107(120-67-118-93)122-83-28-36-102(91(112)58-83)142-65-73-22-16-24-81(114)50-73)56-97(131)79(48-71-18-12-10-13-19-71)52-85(127)60-116-62-99(133)106(124-110(137)146-111(5,6)7)109(136)117-61-86(128)53-80(49-72-20-14-11-15-21-72)98(132)57-78(47-70(3)4)96(130)35-41-105(135)126(43-45-148(9,140)141)64-88-31-39-101(145-88)76-27-33-94-90(55-76)108(121-68-119-94)123-84-29-37-103(92(113)59-84)143-66-74-23-17-25-82(115)51-74/h10-33,36-39,50-51,54-55,58-59,67-70,77-80,106,116H,34-35,40-49,52-53,56-57,60-66H2,1-9H3,(H,117,136)(H,124,137)(H,118,120,122)(H,119,121,123)
InChIKeySEGXZXTZEARRQB-UHFFFAOYSA-N
XLogP18.52
TPSA428.21 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds57
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002102.28
LogP ≤ 518.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate (CID 165067288) is tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate is CC(C)CC(CC(=O)C(CC(=O)CNCC(=O)C(NC(=O)OC(C)(C)C)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 tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate?
The InChIKey is SEGXZXTZEARRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H121Cl2F2N11O20S2/c1-69(2)46-77(95(129)34-40-104(134)125(42-44-147(8,138)139)63-87-30-38-100(144-87)75-26-32-93-89(54-75)107(120-67-118-93)122-83-28-36-102(91(112)58-83)142-65-73-22-16-24-81(114)50-73)56-97(131)79(48-71-18-12-10-13-19-71)52-85(127)60-116-62-99(133)106(124-110(137)146-111(5,6)7)109(136)117-61-86(128)53-80(49-72-20-14-11-15-21-72)98(132)57-78(47-70(3)4)96(130)35-41-105(135)126(43-45-148(9,140)141)64-88-31-39-101(145-88)76-27-33-94-90(55-76)108(121-68-119-94)123-84-29-37-103(92(113)59-84)143-66-74-23-17-25-82(115)51-74/h10-33,36-39,50-51,54-55,58-59,67-70,77-80,106,116H,34-35,40-49,52-53,56-57,60-66H2,1-9H3,(H,117,136)(H,124,137)(H,118,120,122)(H,119,121,123).
What are the key properties of tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate?
tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate has a molecular weight of 2102.28 g/mol, XLogP of 18.52, 57 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,4-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]amino]-1,3-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 165067288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).