(2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

C31H29Cl2N7O7S — CID 59985299

IUPAC(2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESC[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)n21
InChIInChI=1S/C31H29Cl2N7O7S/c1-31(12-18-4-6-19(7-5-18)20-13-34-17-35-14-20)29(45)39(23-10-21(32)9-22(33)11-23)30-36-15-26(40(30)31)48(46,47)38-8-2-3-25(38)27(42)37-24(16-41)28(43)44/h4-7,9-11,13-15,17,24-25,41H,2-3,8,12,16H2,1H3,(H,37,42)(H,43,44)/t24-,25-,31+/m0/s1
InChIKeyNUENRKXXEHMKAF-AKOVUPKNSA-N
MW714.59 g/mol
LogP3.00
Rot. Bonds10

About (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 59985299) has the molecular formula C31H29Cl2N7O7S and a molecular weight of 714.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID59985299
Molecular FormulaC31H29Cl2N7O7S
Molecular Weight714.59 g/mol
Exact Mass713.12
IUPAC Name(2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESC[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)n21
InChIInChI=1S/C31H29Cl2N7O7S/c1-31(12-18-4-6-19(7-5-18)20-13-34-17-35-14-20)29(45)39(23-10-21(32)9-22(33)11-23)30-36-15-26(40(30)31)48(46,47)38-8-2-3-25(38)27(42)37-24(16-41)28(43)44/h4-7,9-11,13-15,17,24-25,41H,2-3,8,12,16H2,1H3,(H,37,42)(H,43,44)/t24-,25-,31+/m0/s1
InChIKeyNUENRKXXEHMKAF-AKOVUPKNSA-N
XLogP3.00
TPSA187.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.59
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 59985299) is (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is C[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)n21.
What is the InChIKey of (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is NUENRKXXEHMKAF-AKOVUPKNSA-N. The full InChI is InChI=1S/C31H29Cl2N7O7S/c1-31(12-18-4-6-19(7-5-18)20-13-34-17-35-14-20)29(45)39(23-10-21(32)9-22(33)11-23)30-36-15-26(40(30)31)48(46,47)38-8-2-3-25(38)27(42)37-24(16-41)28(43)44/h4-7,9-11,13-15,17,24-25,41H,2-3,8,12,16H2,1H3,(H,37,42)(H,43,44)/t24-,25-,31+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 714.59 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 59985299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).