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

C28H26Cl2N2O7S — CID 20687449

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid
SMILESCOC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIInChI=1S/C28H26Cl2N2O7S/c1-39-28(36)20-5-2-4-19(13-20)18-9-7-17(8-10-18)12-24(27(34)35)31-26(33)25-6-3-11-32(25)40(37,38)23-15-21(29)14-22(30)16-23/h2,4-5,7-10,13-16,24-25H,3,6,11-12H2,1H3,(H,31,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyHLDVFPCKENBYRZ-DQEYMECFSA-N
MW605.50 g/mol
LogP4.41
Rot. Bonds9

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

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid (PubChem CID 20687449) has the molecular formula C28H26Cl2N2O7S and a molecular weight of 605.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid
PubChem CID20687449
Molecular FormulaC28H26Cl2N2O7S
Molecular Weight605.50 g/mol
Exact Mass604.08
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid
SMILESCOC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIInChI=1S/C28H26Cl2N2O7S/c1-39-28(36)20-5-2-4-19(13-20)18-9-7-17(8-10-18)12-24(27(34)35)31-26(33)25-6-3-11-32(25)40(37,38)23-15-21(29)14-22(30)16-23/h2,4-5,7-10,13-16,24-25H,3,6,11-12H2,1H3,(H,31,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyHLDVFPCKENBYRZ-DQEYMECFSA-N
XLogP4.41
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid (CID 20687449) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid is COC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid?
The InChIKey is HLDVFPCKENBYRZ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H26Cl2N2O7S/c1-39-28(36)20-5-2-4-19(13-20)18-9-7-17(8-10-18)12-24(27(34)35)31-26(33)25-6-3-11-32(25)40(37,38)23-15-21(29)14-22(30)16-23/h2,4-5,7-10,13-16,24-25H,3,6,11-12H2,1H3,(H,31,33)(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-(3-methoxycarbonylphenyl)phenyl]propanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid has a molecular weight of 605.50 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methoxycarbonylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 20687449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).