2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid

C25H25BrN4O8S — CID 155453063

IUPAC2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid
SMILESCOC(=O)COC(=O)CC[C@@H]1N=C(c2cc(OCCS(=O)(=O)O)ccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChIInChI=1S/C25H25BrN4O8S/c1-15-13-28-25-19(4-6-22(31)38-14-23(32)36-2)29-24(18-11-16(26)3-5-21(18)30(15)25)20-12-17(7-8-27-20)37-9-10-39(33,34)35/h3,5,7-8,11-13,19H,4,6,9-10,14H2,1-2H3,(H,33,34,35)/t19-/m0/s1
InChIKeyMUQKMSLBQPYCTK-IBGZPJMESA-N
MW621.47 g/mol
LogP2.99
Rot. Bonds10

About 2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid

2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid (PubChem CID 155453063) has the molecular formula C25H25BrN4O8S and a molecular weight of 621.47 g/mol. Its IUPAC name is 2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid
PubChem CID155453063
Molecular FormulaC25H25BrN4O8S
Molecular Weight621.47 g/mol
Exact Mass620.06
IUPAC Name2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid
SMILESCOC(=O)COC(=O)CC[C@@H]1N=C(c2cc(OCCS(=O)(=O)O)ccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChIInChI=1S/C25H25BrN4O8S/c1-15-13-28-25-19(4-6-22(31)38-14-23(32)36-2)29-24(18-11-16(26)3-5-21(18)30(15)25)20-12-17(7-8-27-20)37-9-10-39(33,34)35/h3,5,7-8,11-13,19H,4,6,9-10,14H2,1-2H3,(H,33,34,35)/t19-/m0/s1
InChIKeyMUQKMSLBQPYCTK-IBGZPJMESA-N
XLogP2.99
TPSA159.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid?
The IUPAC name of 2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid (CID 155453063) is 2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid is COC(=O)COC(=O)CC[C@@H]1N=C(c2cc(OCCS(=O)(=O)O)ccn2)c2cc(Br)ccc2-n2c(C)cnc21.
What is the InChIKey of 2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid?
The InChIKey is MUQKMSLBQPYCTK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25BrN4O8S/c1-15-13-28-25-19(4-6-22(31)38-14-23(32)36-2)29-24(18-11-16(26)3-5-21(18)30(15)25)20-12-17(7-8-27-20)37-9-10-39(33,34)35/h3,5,7-8,11-13,19H,4,6,9-10,14H2,1-2H3,(H,33,34,35)/t19-/m0/s1.
What are the key properties of 2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid?
2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid has a molecular weight of 621.47 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4S)-8-bromo-4-[3-(2-methoxy-2-oxoethoxy)-3-oxopropyl]-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-4-pyridinyl]oxy]ethanesulfonic acid is sourced from PubChem (CID 155453063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).