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

C32H39N5O7S — CID 87855693

IUPAC2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(C)(NC(=O)COC2CC(C(N)c3ccccn3)N(C(=O)Cc3ccccc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C32H39N5O7S/c1-20-14-21(2)30(22(3)15-20)45(42,43)36-32(4,31(40)41)35-27(38)19-44-24-17-26(29(33)25-12-8-9-13-34-25)37(18-24)28(39)16-23-10-6-5-7-11-23/h5-15,24,26,29,36H,16-19,33H2,1-4H3,(H,35,38)(H,40,41)
InChIKeyKFGGHUCEOMEDKR-UHFFFAOYSA-N
MW637.76 g/mol
LogP2.13
Rot. Bonds12

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

2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 87855693) has the molecular formula C32H39N5O7S and a molecular weight of 637.76 g/mol. Its IUPAC name is 2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID87855693
Molecular FormulaC32H39N5O7S
Molecular Weight637.76 g/mol
Exact Mass637.26
IUPAC Name2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(C)(NC(=O)COC2CC(C(N)c3ccccn3)N(C(=O)Cc3ccccc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C32H39N5O7S/c1-20-14-21(2)30(22(3)15-20)45(42,43)36-32(4,31(40)41)35-27(38)19-44-24-17-26(29(33)25-12-8-9-13-34-25)37(18-24)28(39)16-23-10-6-5-7-11-23/h5-15,24,26,29,36H,16-19,33H2,1-4H3,(H,35,38)(H,40,41)
InChIKeyKFGGHUCEOMEDKR-UHFFFAOYSA-N
XLogP2.13
TPSA181.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.76
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 87855693) is 2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(C)(NC(=O)COC2CC(C(N)c3ccccn3)N(C(=O)Cc3ccccc3)C2)C(=O)O)c(C)c1.
What is the InChIKey of 2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is KFGGHUCEOMEDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O7S/c1-20-14-21(2)30(22(3)15-20)45(42,43)36-32(4,31(40)41)35-27(38)19-44-24-17-26(29(33)25-12-8-9-13-34-25)37(18-24)28(39)16-23-10-6-5-7-11-23/h5-15,24,26,29,36H,16-19,33H2,1-4H3,(H,35,38)(H,40,41).
What are the key properties of 2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 637.76 g/mol, XLogP of 2.13, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 87855693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).