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

C29H33N5O8S — CID 16756849

IUPAC(2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESO=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C29H33N5O8S/c35-27(32-17-25(28(36)37)33-43(39,40)24-11-5-2-6-12-24)20-41-23-15-22(16-31-26-13-7-8-14-30-26)34(18-23)29(38)42-19-21-9-3-1-4-10-21/h1-14,22-23,25,33H,15-20H2,(H,30,31)(H,32,35)(H,36,37)/t22-,23+,25-/m0/s1
InChIKeyQYOKHKZTOCBBQY-ARNLJNQMSA-N
MW611.68 g/mol
LogP1.84
Rot. Bonds14

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

(2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 16756849) has the molecular formula C29H33N5O8S and a molecular weight of 611.68 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
PubChem CID16756849
Molecular FormulaC29H33N5O8S
Molecular Weight611.68 g/mol
Exact Mass611.20
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESO=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C29H33N5O8S/c35-27(32-17-25(28(36)37)33-43(39,40)24-11-5-2-6-12-24)20-41-23-15-22(16-31-26-13-7-8-14-30-26)34(18-23)29(38)42-19-21-9-3-1-4-10-21/h1-14,22-23,25,33H,15-20H2,(H,30,31)(H,32,35)(H,36,37)/t22-,23+,25-/m0/s1
InChIKeyQYOKHKZTOCBBQY-ARNLJNQMSA-N
XLogP1.84
TPSA176.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 16756849) is (2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The InChIKey is QYOKHKZTOCBBQY-ARNLJNQMSA-N. The full InChI is InChI=1S/C29H33N5O8S/c35-27(32-17-25(28(36)37)33-43(39,40)24-11-5-2-6-12-24)20-41-23-15-22(16-31-26-13-7-8-14-30-26)34(18-23)29(38)42-19-21-9-3-1-4-10-21/h1-14,22-23,25,33H,15-20H2,(H,30,31)(H,32,35)(H,36,37)/t22-,23+,25-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 611.68 g/mol, XLogP of 1.84, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 16756849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).