tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C106H117Cl2F2N17O20S2 — CID 155034021

IUPACtert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)NCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C106H117Cl2F2N17O20S2/c1-64(2)44-85(101(134)113-56-96(131)126(40-42-148(8,139)140)58-76-30-37-89(145-76)70-26-32-82-78(50-70)98(117-62-115-82)119-74-28-35-91(80(107)52-74)143-60-68-22-16-24-72(109)46-68)123-103(136)87(48-66-18-12-10-13-19-66)121-94(129)54-111-93(128)39-34-84(125-105(138)147-106(5,6)7)100(133)112-55-95(130)122-88(49-67-20-14-11-15-21-67)104(137)124-86(45-65(3)4)102(135)114-57-97(132)127(41-43-149(9,141)142)59-77-31-38-90(146-77)71-27-33-83-79(51-71)99(118-63-116-83)120-75-29-36-92(81(108)53-75)144-61-69-23-17-25-73(110)47-69/h10-33,35-38,46-47,50-53,62-65,84-88H,34,39-45,48-49,54-61H2,1-9H3,(H,111,128)(H,112,133)(H,113,134)(H,114,135)(H,121,129)(H,122,130)(H,123,136)(H,124,137)(H,125,138)(H,115,117,119)(H,116,118,120)
InChIKeyMQNFJJUBVLDCAU-UHFFFAOYSA-N
MW2122.24 g/mol
LogP12.42
Rot. Bonds51

About tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 155034021) has the molecular formula C106H117Cl2F2N17O20S2 and a molecular weight of 2122.24 g/mol. Its IUPAC name is tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID155034021
Molecular FormulaC106H117Cl2F2N17O20S2
Molecular Weight2122.24 g/mol
Exact Mass2119.74
IUPAC Nametert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)NCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C106H117Cl2F2N17O20S2/c1-64(2)44-85(101(134)113-56-96(131)126(40-42-148(8,139)140)58-76-30-37-89(145-76)70-26-32-82-78(50-70)98(117-62-115-82)119-74-28-35-91(80(107)52-74)143-60-68-22-16-24-72(109)46-68)123-103(136)87(48-66-18-12-10-13-19-66)121-94(129)54-111-93(128)39-34-84(125-105(138)147-106(5,6)7)100(133)112-55-95(130)122-88(49-67-20-14-11-15-21-67)104(137)124-86(45-65(3)4)102(135)114-57-97(132)127(41-43-149(9,141)142)59-77-31-38-90(146-77)71-27-33-83-79(51-71)99(118-63-116-83)120-75-29-36-92(81(108)53-75)144-61-69-23-17-25-73(110)47-69/h10-33,35-38,46-47,50-53,62-65,84-88H,34,39-45,48-49,54-61H2,1-9H3,(H,111,128)(H,112,133)(H,113,134)(H,114,135)(H,121,129)(H,122,130)(H,123,136)(H,124,137)(H,125,138)(H,115,117,119)(H,116,118,120)
InChIKeyMQNFJJUBVLDCAU-UHFFFAOYSA-N
XLogP12.42
TPSA500.39 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds51
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002122.24
LogP ≤ 512.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Analyze tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 155034021) is tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)NCC(=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-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is MQNFJJUBVLDCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H117Cl2F2N17O20S2/c1-64(2)44-85(101(134)113-56-96(131)126(40-42-148(8,139)140)58-76-30-37-89(145-76)70-26-32-82-78(50-70)98(117-62-115-82)119-74-28-35-91(80(107)52-74)143-60-68-22-16-24-72(109)46-68)123-103(136)87(48-66-18-12-10-13-19-66)121-94(129)54-111-93(128)39-34-84(125-105(138)147-106(5,6)7)100(133)112-55-95(130)122-88(49-67-20-14-11-15-21-67)104(137)124-86(45-65(3)4)102(135)114-57-97(132)127(41-43-149(9,141)142)59-77-31-38-90(146-77)71-27-33-83-79(51-71)99(118-63-116-83)120-75-29-36-92(81(108)53-75)144-61-69-23-17-25-73(110)47-69/h10-33,35-38,46-47,50-53,62-65,84-88H,34,39-45,48-49,54-61H2,1-9H3,(H,111,128)(H,112,133)(H,113,134)(H,114,135)(H,121,129)(H,122,130)(H,123,136)(H,124,137)(H,125,138)(H,115,117,119)(H,116,118,120).
What are the key properties of tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 2122.24 g/mol, XLogP of 12.42, 51 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 155034021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).