2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid

C26H31Cl2N3O7S — CID 20793865

IUPAC2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCN(CC)C(=O)Oc1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C26H31Cl2N3O7S/c1-4-30(5-2)25(35)38-20-9-7-17(8-10-20)13-22(23(32)33)29-24(34)26(3)11-6-12-31(26)39(36,37)21-15-18(27)14-19(28)16-21/h7-10,14-16,22H,4-6,11-13H2,1-3H3,(H,29,34)(H,32,33)/t22?,26-/m0/s1
InChIKeyAQGOTKCWRZAUIP-XGCAABAXSA-N
MW600.52 g/mol
LogP4.19
Rot. Bonds10

About 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid

2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 20793865) has the molecular formula C26H31Cl2N3O7S and a molecular weight of 600.52 g/mol. Its IUPAC name is 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID20793865
Molecular FormulaC26H31Cl2N3O7S
Molecular Weight600.52 g/mol
Exact Mass599.13
IUPAC Name2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCN(CC)C(=O)Oc1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C26H31Cl2N3O7S/c1-4-30(5-2)25(35)38-20-9-7-17(8-10-20)13-22(23(32)33)29-24(34)26(3)11-6-12-31(26)39(36,37)21-15-18(27)14-19(28)16-21/h7-10,14-16,22H,4-6,11-13H2,1-3H3,(H,29,34)(H,32,33)/t22?,26-/m0/s1
InChIKeyAQGOTKCWRZAUIP-XGCAABAXSA-N
XLogP4.19
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10117970
2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 22395861
3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793853
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid
CID 20793924
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid
CID 54084680
3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793946
(2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 139892533
2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687462
3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793967
3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20687472
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid
CID 20793907

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid (CID 20793865) is 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid is CCN(CC)C(=O)Oc1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1.
What is the InChIKey of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is AQGOTKCWRZAUIP-XGCAABAXSA-N. The full InChI is InChI=1S/C26H31Cl2N3O7S/c1-4-30(5-2)25(35)38-20-9-7-17(8-10-20)13-22(23(32)33)29-24(34)26(3)11-6-12-31(26)39(36,37)21-15-18(27)14-19(28)16-21/h7-10,14-16,22H,4-6,11-13H2,1-3H3,(H,29,34)(H,32,33)/t22?,26-/m0/s1.
What are the key properties of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid?
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 600.52 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 20793865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).