(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane)

C57H62Cl2F2N6O14 — CID 161261365

IUPAC(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane)
SMILESCC(=O)O[C@@H](COC(=O)c1ccccc1)C(=O)O.CC1CCCO1.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)cc21.O=C=O
InChIInChI=1S/2C17H15ClFN3O2.C12H12O6.2C5H10O.CO2/c2*1-8(2)14-15(9(3)4-5-20-14)22-13-7-11(18)12(19)6-10(13)16(23)21-17(22)24;1-8(13)18-10(11(14)15)7-17-12(16)9-5-3-2-4-6-9;2*1-5-3-2-4-6-5;2-1-3/h2*4-8H,1-3H3,(H,21,23,24);2-6,10H,7H2,1H3,(H,14,15);2*5H,2-4H2,1H3;/t;;10-;;;/m..0.../s1
InChIKeyVCPAMMUEFLKWNO-RCBYYMCSSA-N
MW1164.05 g/mol
LogP9.24
Rot. Bonds9

About (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane)

(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane) (PubChem CID 161261365) has the molecular formula C57H62Cl2F2N6O14 and a molecular weight of 1164.05 g/mol. Its IUPAC name is (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane).

Molecular Properties

Compound Name(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane)
PubChem CID161261365
Molecular FormulaC57H62Cl2F2N6O14
Molecular Weight1164.05 g/mol
Exact Mass1162.37
IUPAC Name(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane)
SMILESCC(=O)O[C@@H](COC(=O)c1ccccc1)C(=O)O.CC1CCCO1.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)cc21.O=C=O
InChIInChI=1S/2C17H15ClFN3O2.C12H12O6.2C5H10O.CO2/c2*1-8(2)14-15(9(3)4-5-20-14)22-13-7-11(18)12(19)6-10(13)16(23)21-17(22)24;1-8(13)18-10(11(14)15)7-17-12(16)9-5-3-2-4-6-9;2*1-5-3-2-4-6-5;2-1-3/h2*4-8H,1-3H3,(H,21,23,24);2-6,10H,7H2,1H3,(H,14,15);2*5H,2-4H2,1H3;/t;;10-;;;/m..0.../s1
InChIKeyVCPAMMUEFLKWNO-RCBYYMCSSA-N
XLogP9.24
TPSA278.00 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.05
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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Related Compounds

(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;bis(2-methyloxolane)
CID 157532526
(2R)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);methane;bis(2-methyloxolane)
CID 157532528
2-Acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane)
CID 158323594
(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane
CID 158899830
(2R)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane
CID 158899831
(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane);phosphane
CID 160298436
(2R)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane);phosphane
CID 160298437
carbon dioxide;tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);(2S)-2,3-dibenzoyloxypropanoic acid;bis(2-methyloxolane)
CID 160493605
bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane)
CID 160677644
(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane;bis(2-methyloxolane)
CID 161436114
(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);methane;bis(2-methyloxolane)
CID 161581899
(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane
CID 164951979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane)?
The IUPAC name of (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane) (CID 161261365) is (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane).
What is the SMILES notation for (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane)?
The canonical SMILES for (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane) is CC(=O)O[C@@H](COC(=O)c1ccccc1)C(=O)O.CC1CCCO1.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)cc21.O=C=O.
What is the InChIKey of (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane)?
The InChIKey is VCPAMMUEFLKWNO-RCBYYMCSSA-N. The full InChI is InChI=1S/2C17H15ClFN3O2.C12H12O6.2C5H10O.CO2/c2*1-8(2)14-15(9(3)4-5-20-14)22-13-7-11(18)12(19)6-10(13)16(23)21-17(22)24;1-8(13)18-10(11(14)15)7-17-12(16)9-5-3-2-4-6-9;2*1-5-3-2-4-6-5;2-1-3/h2*4-8H,1-3H3,(H,21,23,24);2-6,10H,7H2,1H3,(H,14,15);2*5H,2-4H2,1H3;/t;;10-;;;/m..0.../s1.
What are the key properties of (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane)?
(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane) has a molecular weight of 1164.05 g/mol, XLogP of 9.24, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane) is sourced from PubChem (CID 161261365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).