[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate

C32H26Cl2FN7O7S — CID 58431232

IUPAC[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate
SMILESC[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)N[C@@H](COS(=O)(=O)O)C(=O)NC3(c4ccccn4)CC3)n21
InChIInChI=1S/C32H26Cl2FN7O7S/c1-31(14-18-5-7-19(15-36)8-6-18)29(45)41(20-12-21(33)26(35)22(34)13-20)30-38-16-24(42(30)31)28(44)39-23(17-49-50(46,47)48)27(43)40-32(9-10-32)25-4-2-3-11-37-25/h2-8,11-13,16,23H,9-10,14,17H2,1H3,(H,39,44)(H,40,43)(H,46,47,48)/t23-,31+/m0/s1
InChIKeyHCSJNOGBVRGASM-GTYOFVGBSA-N
MW742.57 g/mol
LogP3.96
Rot. Bonds11

About [(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate

[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate (PubChem CID 58431232) has the molecular formula C32H26Cl2FN7O7S and a molecular weight of 742.57 g/mol. Its IUPAC name is [(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate
PubChem CID58431232
Molecular FormulaC32H26Cl2FN7O7S
Molecular Weight742.57 g/mol
Exact Mass741.10
IUPAC Name[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate
SMILESC[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)N[C@@H](COS(=O)(=O)O)C(=O)NC3(c4ccccn4)CC3)n21
InChIInChI=1S/C32H26Cl2FN7O7S/c1-31(14-18-5-7-19(15-36)8-6-18)29(45)41(20-12-21(33)26(35)22(34)13-20)30-38-16-24(42(30)31)28(44)39-23(17-49-50(46,47)48)27(43)40-32(9-10-32)25-4-2-3-11-37-25/h2-8,11-13,16,23H,9-10,14,17H2,1H3,(H,39,44)(H,40,43)(H,46,47,48)/t23-,31+/m0/s1
InChIKeyHCSJNOGBVRGASM-GTYOFVGBSA-N
XLogP3.96
TPSA196.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.57
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate?
The IUPAC name of [(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate (CID 58431232) is [(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate?
The canonical SMILES for [(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate is C[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)N[C@@H](COS(=O)(=O)O)C(=O)NC3(c4ccccn4)CC3)n21.
What is the InChIKey of [(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate?
The InChIKey is HCSJNOGBVRGASM-GTYOFVGBSA-N. The full InChI is InChI=1S/C32H26Cl2FN7O7S/c1-31(14-18-5-7-19(15-36)8-6-18)29(45)41(20-12-21(33)26(35)22(34)13-20)30-38-16-24(42(30)31)28(44)39-23(17-49-50(46,47)48)27(43)40-32(9-10-32)25-4-2-3-11-37-25/h2-8,11-13,16,23H,9-10,14,17H2,1H3,(H,39,44)(H,40,43)(H,46,47,48)/t23-,31+/m0/s1.
What are the key properties of [(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate?
[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate has a molecular weight of 742.57 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-3-oxo-3-[(1-pyridin-2-ylcyclopropyl)amino]propyl] hydrogen sulfate is sourced from PubChem (CID 58431232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).