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

C33H41N5O7S — CID 11534748

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

(2S)-3-[[2-[(3R,5S)-1-(3-phenylpropanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11534748) has the molecular formula C33H41N5O7S and a molecular weight of 651.79 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 11534748
• Molecular Formula: C33H41N5O7S
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.27
• IUPAC Name: (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CCc3ccccc3)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C33H41N5O7S/c1-22-15-23(2)32(24(3)16-22)46(43,44)37-28(33(41)42)19-36-30(39)21-45-27-17-26(18-35-29-11-7-8-14-34-29)38(20-27)31(40)13-12-25-9-5-4-6-10-25/h4-11,14-16,26-28,37H,12-13,17-21H2,1-3H3,(H,34,35)(H,36,39)(H,41,42)/t26-,27+,28-/m0/s1
• InChIKey: HNKFTNWKBPAXKF-IARZGTGTSA-N
• XLogP: 2.59
• TPSA: 167.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11534748) is (2S)-3-[[2-[(3R,5S)-1-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-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)CCc3ccccc3)C2)C(=O)O)c(C)c1.

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

The InChIKey is HNKFTNWKBPAXKF-IARZGTGTSA-N. The full InChI is InChI=1S/C33H41N5O7S/c1-22-15-23(2)32(24(3)16-22)46(43,44)37-28(33(41)42)19-36-30(39)21-45-27-17-26(18-35-29-11-7-8-14-34-29)38(20-27)31(40)13-12-25-9-5-4-6-10-25/h4-11,14-16,26-28,37H,12-13,17-21H2,1-3H3,(H,34,35)(H,36,39)(H,41,42)/t26-,27+,28-/m0/s1.

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

(2S)-3-[[2-[(3R,5S)-1-(3-phenylpropanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 651.79 g/mol, XLogP of 2.59, 15 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-(3-phenylpropanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11534748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).