(2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid

C22H21Cl2N5O5S — CID 89313566

IUPAC(2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C22H21Cl2N5O5S/c1-12(19(30)31)27-35(33,34)18-11-26-21-28(17-8-14(23)7-15(24)9-17)20(32)22(2,29(18)21)10-13-3-5-16(25)6-4-13/h3-9,11-12,27H,10,25H2,1-2H3,(H,30,31)/t12-,22+/m0/s1
InChIKeyJLRXGDCLXNQNLZ-AMXDTQDGSA-N
MW538.41 g/mol
LogP3.16
Rot. Bonds7

About (2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid

(2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid (PubChem CID 89313566) has the molecular formula C22H21Cl2N5O5S and a molecular weight of 538.41 g/mol. Its IUPAC name is (2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid
PubChem CID89313566
Molecular FormulaC22H21Cl2N5O5S
Molecular Weight538.41 g/mol
Exact Mass537.06
IUPAC Name(2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C22H21Cl2N5O5S/c1-12(19(30)31)27-35(33,34)18-11-26-21-28(17-8-14(23)7-15(24)9-17)20(32)22(2,29(18)21)10-13-3-5-16(25)6-4-13/h3-9,11-12,27H,10,25H2,1-2H3,(H,30,31)/t12-,22+/m0/s1
InChIKeyJLRXGDCLXNQNLZ-AMXDTQDGSA-N
XLogP3.16
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid (CID 89313566) is (2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid is C[C@H](NS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid?
The InChIKey is JLRXGDCLXNQNLZ-AMXDTQDGSA-N. The full InChI is InChI=1S/C22H21Cl2N5O5S/c1-12(19(30)31)27-35(33,34)18-11-26-21-28(17-8-14(23)7-15(24)9-17)20(32)22(2,29(18)21)10-13-3-5-16(25)6-4-13/h3-9,11-12,27H,10,25H2,1-2H3,(H,30,31)/t12-,22+/m0/s1.
What are the key properties of (2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid?
(2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid has a molecular weight of 538.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 89313566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).