4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid

C29H24FN7O7 — CID 90722839

IUPAC4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2cc(O)nc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H24FN7O7/c1-13(15-3-5-16(6-4-15)28(43)44)34-26(41)19-9-20(37-12-21(38)36-29(37)35-19)27(42)33-10-14-2-7-18(30)17(8-14)11-32-23-22(31)24(39)25(23)40/h2-9,12-13,32,38H,10-11,31H2,1H3,(H,33,42)(H,34,41)(H,43,44)/t13-/m0/s1
InChIKeyTUOSDBGEMCYPQF-ZDUSSCGKSA-N
MW601.55 g/mol
LogP1.48
Rot. Bonds10

About 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 90722839) has the molecular formula C29H24FN7O7 and a molecular weight of 601.55 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID90722839
Molecular FormulaC29H24FN7O7
Molecular Weight601.55 g/mol
Exact Mass601.17
IUPAC Name4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2cc(O)nc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H24FN7O7/c1-13(15-3-5-16(6-4-15)28(43)44)34-26(41)19-9-20(37-12-21(38)36-29(37)35-19)27(42)33-10-14-2-7-18(30)17(8-14)11-32-23-22(31)24(39)25(23)40/h2-9,12-13,32,38H,10-11,31H2,1H3,(H,33,42)(H,34,41)(H,43,44)/t13-/m0/s1
InChIKeyTUOSDBGEMCYPQF-ZDUSSCGKSA-N
XLogP1.48
TPSA218.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.55
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (CID 90722839) is 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2cc(O)nc2n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is TUOSDBGEMCYPQF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C29H24FN7O7/c1-13(15-3-5-16(6-4-15)28(43)44)34-26(41)19-9-20(37-12-21(38)36-29(37)35-19)27(42)33-10-14-2-7-18(30)17(8-14)11-32-23-22(31)24(39)25(23)40/h2-9,12-13,32,38H,10-11,31H2,1H3,(H,33,42)(H,34,41)(H,43,44)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 601.55 g/mol, XLogP of 1.48, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 90722839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).