(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

C26H35N5O7S — CID 11570395

IUPAC(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
SMILESCC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
InChIInChI=1S/C26H35N5O7S/c1-16-9-17(2)25(18(3)10-16)39(36,37)30-22(26(34)35)13-29-24(33)15-38-21-11-20(31(14-21)19(4)32)12-28-23-7-5-6-8-27-23/h5-10,20-22,30H,11-15H2,1-4H3,(H,27,28)(H,29,33)(H,34,35)/t20-,21+,22-/m0/s1
InChIKeyYPUCZGDSIJZVJO-BDTNDASRSA-N
MW561.66 g/mol
LogP0.97
Rot. Bonds12

About (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

(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 (PubChem CID 11570395) has the molecular formula C26H35N5O7S and a molecular weight of 561.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11570395
Molecular FormulaC26H35N5O7S
Molecular Weight561.66 g/mol
Exact Mass561.23
IUPAC Name(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
SMILESCC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
InChIInChI=1S/C26H35N5O7S/c1-16-9-17(2)25(18(3)10-16)39(36,37)30-22(26(34)35)13-29-24(33)15-38-21-11-20(31(14-21)19(4)32)12-28-23-7-5-6-8-27-23/h5-10,20-22,30H,11-15H2,1-4H3,(H,27,28)(H,29,33)(H,34,35)/t20-,21+,22-/m0/s1
InChIKeyYPUCZGDSIJZVJO-BDTNDASRSA-N
XLogP0.97
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1.
What is the InChIKey of (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?
The InChIKey is YPUCZGDSIJZVJO-BDTNDASRSA-N. The full InChI is InChI=1S/C26H35N5O7S/c1-16-9-17(2)25(18(3)10-16)39(36,37)30-22(26(34)35)13-29-24(33)15-38-21-11-20(31(14-21)19(4)32)12-28-23-7-5-6-8-27-23/h5-10,20-22,30H,11-15H2,1-4H3,(H,27,28)(H,29,33)(H,34,35)/t20-,21+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.66 g/mol, XLogP of 0.97, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11570395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).