4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid

C28H26Br2N4O9 — CID 155453242

IUPAC4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid
SMILESCOC(=O)C(C)OC(=O)CC[C@@H]1N=C(c2cccc(OC(=O)CC(O)C(=O)O)n2)c2cc(Br)c(Br)cc2-n2c(C)cnc21
InChIInChI=1S/C28H26Br2N4O9/c1-13-12-31-26-19(7-8-23(36)42-14(2)28(40)41-3)33-25(15-9-16(29)17(30)10-20(15)34(13)26)18-5-4-6-22(32-18)43-24(37)11-21(35)27(38)39/h4-6,9-10,12,14,19,21,35H,7-8,11H2,1-3H3,(H,38,39)/t14?,19-,21?/m0/s1
InChIKeyGYLSBQCPDMWDDO-QRGXEKKJSA-N
MW722.34 g/mol
LogP3.62
Rot. Bonds10

About 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid

4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid (PubChem CID 155453242) has the molecular formula C28H26Br2N4O9 and a molecular weight of 722.34 g/mol. Its IUPAC name is 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid
PubChem CID155453242
Molecular FormulaC28H26Br2N4O9
Molecular Weight722.34 g/mol
Exact Mass720.01
IUPAC Name4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid
SMILESCOC(=O)C(C)OC(=O)CC[C@@H]1N=C(c2cccc(OC(=O)CC(O)C(=O)O)n2)c2cc(Br)c(Br)cc2-n2c(C)cnc21
InChIInChI=1S/C28H26Br2N4O9/c1-13-12-31-26-19(7-8-23(36)42-14(2)28(40)41-3)33-25(15-9-16(29)17(30)10-20(15)34(13)26)18-5-4-6-22(32-18)43-24(37)11-21(35)27(38)39/h4-6,9-10,12,14,19,21,35H,7-8,11H2,1-3H3,(H,38,39)/t14?,19-,21?/m0/s1
InChIKeyGYLSBQCPDMWDDO-QRGXEKKJSA-N
XLogP3.62
TPSA179.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid (CID 155453242) is 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid is COC(=O)C(C)OC(=O)CC[C@@H]1N=C(c2cccc(OC(=O)CC(O)C(=O)O)n2)c2cc(Br)c(Br)cc2-n2c(C)cnc21.
What is the InChIKey of 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid?
The InChIKey is GYLSBQCPDMWDDO-QRGXEKKJSA-N. The full InChI is InChI=1S/C28H26Br2N4O9/c1-13-12-31-26-19(7-8-23(36)42-14(2)28(40)41-3)33-25(15-9-16(29)17(30)10-20(15)34(13)26)18-5-4-6-22(32-18)43-24(37)11-21(35)27(38)39/h4-6,9-10,12,14,19,21,35H,7-8,11H2,1-3H3,(H,38,39)/t14?,19-,21?/m0/s1.
What are the key properties of 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid?
4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 722.34 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4S)-8,9-dibromo-4-[3-(1-methoxy-1-oxopropan-2-yl)oxy-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-2-pyridinyl]oxy]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 155453242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).