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

C30H38N6O8S — CID 58916193

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

(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(1H-pyrazol-5-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 58916193) has the molecular formula C30H38N6O8S and a molecular weight of 642.74 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(1H-pyrazol-5-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-[(1H-pyrazol-5-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 58916193
• Molecular Formula: C30H38N6O8S
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.25
• IUPAC Name: (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(1H-pyrazol-5-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](CNc3ccn[nH]3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C30H38N6O8S/c1-19-11-20(2)28(21(3)12-19)45(41,42)35-25(29(38)39)15-32-27(37)18-43-24-13-23(14-31-26-9-10-33-34-26)36(16-24)30(40)44-17-22-7-5-4-6-8-22/h4-12,23-25,35H,13-18H2,1-3H3,(H,32,37)(H,38,39)(H2,31,33,34)/t23-,24+,25-/m0/s1
• InChIKey: KZODUICOMZBRGK-GVAUOCQISA-N
• XLogP: 2.09
• TPSA: 192.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(1H-pyrazol-5-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-[(1H-pyrazol-5-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 58916193) is (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(1H-pyrazol-5-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-[(1H-pyrazol-5-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-[(1H-pyrazol-5-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](CNc3ccn[nH]3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1.

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

The InChIKey is KZODUICOMZBRGK-GVAUOCQISA-N. The full InChI is InChI=1S/C30H38N6O8S/c1-19-11-20(2)28(21(3)12-19)45(41,42)35-25(29(38)39)15-32-27(37)18-43-24-13-23(14-31-26-9-10-33-34-26)36(16-24)30(40)44-17-22-7-5-4-6-8-22/h4-12,23-25,35H,13-18H2,1-3H3,(H,32,37)(H,38,39)(H2,31,33,34)/t23-,24+,25-/m0/s1.

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

(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(1H-pyrazol-5-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 642.74 g/mol, XLogP of 2.09, 14 rotatable bonds, 5 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-[(1H-pyrazol-5-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 58916193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).