(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C32H39N5O8S — CID 11399588

IUPAC(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C32H39N5O8S/c1-21-13-22(2)30(23(3)14-21)46(42,43)36-27(31(39)40)17-35-29(38)20-44-26-15-25(16-34-28-11-7-8-12-33-28)37(18-26)32(41)45-19-24-9-5-4-6-10-24/h4-14,25-27,36H,15-20H2,1-3H3,(H,33,34)(H,35,38)(H,39,40)/t25-,26+,27-/m0/s1
InChIKeyOURYZIAAXSSBIO-VJGNERBWSA-N
MW653.76 g/mol
LogP2.76
Rot. Bonds14

About (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11399588) has the molecular formula C32H39N5O8S and a molecular weight of 653.76 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID11399588
Molecular FormulaC32H39N5O8S
Molecular Weight653.76 g/mol
Exact Mass653.25
IUPAC Name(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C32H39N5O8S/c1-21-13-22(2)30(23(3)14-21)46(42,43)36-27(31(39)40)17-35-29(38)20-44-26-15-25(16-34-28-11-7-8-12-33-28)37(18-26)32(41)45-19-24-9-5-4-6-10-24/h4-14,25-27,36H,15-20H2,1-3H3,(H,33,34)(H,35,38)(H,39,40)/t25-,26+,27-/m0/s1
InChIKeyOURYZIAAXSSBIO-VJGNERBWSA-N
XLogP2.76
TPSA176.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.76
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11399588) is (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is OURYZIAAXSSBIO-VJGNERBWSA-N. The full InChI is InChI=1S/C32H39N5O8S/c1-21-13-22(2)30(23(3)14-21)46(42,43)36-27(31(39)40)17-35-29(38)20-44-26-15-25(16-34-28-11-7-8-12-33-28)37(18-26)32(41)45-19-24-9-5-4-6-10-24/h4-14,25-27,36H,15-20H2,1-3H3,(H,33,34)(H,35,38)(H,39,40)/t25-,26+,27-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 653.76 g/mol, XLogP of 2.76, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11399588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).