3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid

C33H40FN5O13S4 — CID 69492123

IUPAC3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid
SMILESCS(=O)(=O)c1cc(S(C)(=O)=O)c(S(=O)(=O)NC(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)CCc3ccc(F)cc3)C2)C(=O)O)c(S(C)(=O)=O)c1
InChIInChI=1S/C33H40FN5O13S4/c1-53(44,45)25-15-27(54(2,46)47)32(28(16-25)55(3,48)49)56(50,51)38-26(33(42)43)18-37-30(40)20-52-24-14-23(17-36-29-6-4-5-13-35-29)39(19-24)31(41)12-9-21-7-10-22(34)11-8-21/h4-8,10-11,13,15-16,23-24,26,38H,9,12,14,17-20H2,1-3H3,(H,35,36)(H,37,40)(H,42,43)
InChIKeySUKBQKCBOXHYQK-UHFFFAOYSA-N
MW861.97 g/mol
LogP0.01
Rot. Bonds18

About 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid

3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 69492123) has the molecular formula C33H40FN5O13S4 and a molecular weight of 861.97 g/mol. Its IUPAC name is 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid
PubChem CID69492123
Molecular FormulaC33H40FN5O13S4
Molecular Weight861.97 g/mol
Exact Mass861.15
IUPAC Name3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid
SMILESCS(=O)(=O)c1cc(S(C)(=O)=O)c(S(=O)(=O)NC(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)CCc3ccc(F)cc3)C2)C(=O)O)c(S(C)(=O)=O)c1
InChIInChI=1S/C33H40FN5O13S4/c1-53(44,45)25-15-27(54(2,46)47)32(28(16-25)55(3,48)49)56(50,51)38-26(33(42)43)18-37-30(40)20-52-24-14-23(17-36-29-6-4-5-13-35-29)39(19-24)31(41)12-9-21-7-10-22(34)11-8-21/h4-8,10-11,13,15-16,23-24,26,38H,9,12,14,17-20H2,1-3H3,(H,35,36)(H,37,40)(H,42,43)
InChIKeySUKBQKCBOXHYQK-UHFFFAOYSA-N
XLogP0.01
TPSA269.45 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.97
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid with MolForge

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Related Compounds

3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 69490667
(2S)-3-[[2-[(3R,5S)-1-acetyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11570395
(2S)-3-[[2-[(3R,5S)-1-[2-(2-methoxyethoxy)acetyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11686008
3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 69490555
(2S)-3-[[2-[(3R,5S)-1-benzylsulfonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11636088
(2S)-3-[[2-[(3R,5S)-1-[[2-(difluoromethyl)phenyl]carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 58916158
(2S)-3-[[2-[(3R,5S)-5-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 58916215
4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
CID 69491964
3-[[2-[5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 69489605
(2S)-3-[[2-[(3R,5S)-1-(butylaminomethoxymethyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 143109086
4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
CID 140516560
(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(1H-pyrazol-5-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 58916193

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid (CID 69492123) is 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid is CS(=O)(=O)c1cc(S(C)(=O)=O)c(S(=O)(=O)NC(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)CCc3ccc(F)cc3)C2)C(=O)O)c(S(C)(=O)=O)c1.
What is the InChIKey of 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is SUKBQKCBOXHYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O13S4/c1-53(44,45)25-15-27(54(2,46)47)32(28(16-25)55(3,48)49)56(50,51)38-26(33(42)43)18-37-30(40)20-52-24-14-23(17-36-29-6-4-5-13-35-29)39(19-24)31(41)12-9-21-7-10-22(34)11-8-21/h4-8,10-11,13,15-16,23-24,26,38H,9,12,14,17-20H2,1-3H3,(H,35,36)(H,37,40)(H,42,43).
What are the key properties of 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid?
3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 861.97 g/mol, XLogP of 0.01, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[3-(4-fluorophenyl)propanoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[2,4,6-tris(methylsulfonyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 69492123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).