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

C26H35N5O8S — CID 11699824

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

(2S)-3-[[2-[(3R,5S)-1-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11699824) has the molecular formula C26H35N5O8S and a molecular weight of 577.66 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-methoxycarbonyl-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-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 11699824
• Molecular Formula: C26H35N5O8S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.22
• IUPAC Name: (2S)-3-[[2-[(3R,5S)-1-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: COC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
• InChI: InChI=1S/C26H35N5O8S/c1-16-9-17(2)24(18(3)10-16)40(36,37)30-21(25(33)34)13-29-23(32)15-39-20-11-19(31(14-20)26(35)38-4)12-28-22-7-5-6-8-27-22/h5-10,19-21,30H,11-15H2,1-4H3,(H,27,28)(H,29,32)(H,33,34)/t19-,20+,21-/m0/s1
• InChIKey: WKXPTLWKGRAHCK-HBMCJLEFSA-N
• XLogP: 1.19
• TPSA: 176.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-methoxycarbonyl-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-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11699824) is (2S)-3-[[2-[(3R,5S)-1-methoxycarbonyl-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-methoxycarbonyl-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-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is COC(=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-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is WKXPTLWKGRAHCK-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H35N5O8S/c1-16-9-17(2)24(18(3)10-16)40(36,37)30-21(25(33)34)13-29-23(32)15-39-20-11-19(31(14-20)26(35)38-4)12-28-22-7-5-6-8-27-22/h5-10,19-21,30H,11-15H2,1-4H3,(H,27,28)(H,29,32)(H,33,34)/t19-,20+,21-/m0/s1.

What are the key properties of (2S)-3-[[2-[(3R,5S)-1-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

(2S)-3-[[2-[(3R,5S)-1-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 577.66 g/mol, XLogP of 1.19, 12 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-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11699824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).