tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate

C28H33Cl2FN4O6S — CID 126575661

IUPACtert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCC[C@H]3CNC(=O)OC(C)(C)C)c(F)cc2c1=O
InChIInChI=1S/C28H33Cl2FN4O6S/c1-5-42(39,40)22-9-8-17(29)11-16(22)14-35-25(36)19-12-21(31)20(23(30)24(19)33-26(35)37)15-34-10-6-7-18(34)13-32-27(38)41-28(2,3)4/h8-9,11-12,18H,5-7,10,13-15H2,1-4H3,(H,32,38)(H,33,37)/t18-/m0/s1
InChIKeyKOTIZSOVYSJPNK-SFHVURJKSA-N
MW643.57 g/mol
LogP4.47
Rot. Bonds8

About tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 126575661) has the molecular formula C28H33Cl2FN4O6S and a molecular weight of 643.57 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID126575661
Molecular FormulaC28H33Cl2FN4O6S
Molecular Weight643.57 g/mol
Exact Mass642.15
IUPAC Nametert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCC[C@H]3CNC(=O)OC(C)(C)C)c(F)cc2c1=O
InChIInChI=1S/C28H33Cl2FN4O6S/c1-5-42(39,40)22-9-8-17(29)11-16(22)14-35-25(36)19-12-21(31)20(23(30)24(19)33-26(35)37)15-34-10-6-7-18(34)13-32-27(38)41-28(2,3)4/h8-9,11-12,18H,5-7,10,13-15H2,1-4H3,(H,32,38)(H,33,37)/t18-/m0/s1
InChIKeyKOTIZSOVYSJPNK-SFHVURJKSA-N
XLogP4.47
TPSA130.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate (CID 126575661) is tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate is CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCC[C@H]3CNC(=O)OC(C)(C)C)c(F)cc2c1=O.
What is the InChIKey of tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is KOTIZSOVYSJPNK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O6S/c1-5-42(39,40)22-9-8-17(29)11-16(22)14-35-25(36)19-12-21(31)20(23(30)24(19)33-26(35)37)15-34-10-6-7-18(34)13-32-27(38)41-28(2,3)4/h8-9,11-12,18H,5-7,10,13-15H2,1-4H3,(H,32,38)(H,33,37)/t18-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 643.57 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 126575661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).