(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid

C27H24Cl2N2O6S — CID 20687432

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid
SMILESO=Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C27H24Cl2N2O6S/c28-20-13-21(29)15-22(14-20)38(36,37)31-11-3-6-25(31)26(33)30-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-32/h1-2,4-5,7-10,13-16,24-25H,3,6,11-12H2,(H,30,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyMMYBBVWYPAIKBK-DQEYMECFSA-N
MW575.47 g/mol
LogP4.44
Rot. Bonds9

About (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid (PubChem CID 20687432) has the molecular formula C27H24Cl2N2O6S and a molecular weight of 575.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid
PubChem CID20687432
Molecular FormulaC27H24Cl2N2O6S
Molecular Weight575.47 g/mol
Exact Mass574.07
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid
SMILESO=Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C27H24Cl2N2O6S/c28-20-13-21(29)15-22(14-20)38(36,37)31-11-3-6-25(31)26(33)30-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-32/h1-2,4-5,7-10,13-16,24-25H,3,6,11-12H2,(H,30,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyMMYBBVWYPAIKBK-DQEYMECFSA-N
XLogP4.44
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid (CID 20687432) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid is O=Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid?
The InChIKey is MMYBBVWYPAIKBK-DQEYMECFSA-N. The full InChI is InChI=1S/C27H24Cl2N2O6S/c28-20-13-21(29)15-22(14-20)38(36,37)31-11-3-6-25(31)26(33)30-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-32/h1-2,4-5,7-10,13-16,24-25H,3,6,11-12H2,(H,30,33)(H,34,35)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid has a molecular weight of 575.47 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 20687432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).