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

C31H43N5O7S — CID 11685974

IUPAC(2S)-3-[[2-[(3R,5S)-1-(2-cyclopentylacetyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC3CCCC3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C31H43N5O7S/c1-20-12-21(2)30(22(3)13-20)44(41,42)35-26(31(39)40)17-34-28(37)19-43-25-15-24(16-33-27-10-6-7-11-32-27)36(18-25)29(38)14-23-8-4-5-9-23/h6-7,10-13,23-26,35H,4-5,8-9,14-19H2,1-3H3,(H,32,33)(H,34,37)(H,39,40)/t24-,25+,26-/m0/s1
InChIKeyMHVNXFCJVCIDMA-NXCFDTQHSA-N
MW629.78 g/mol
LogP2.53
Rot. Bonds14

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

(2S)-3-[[2-[(3R,5S)-1-(2-cyclopentylacetyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11685974) has the molecular formula C31H43N5O7S and a molecular weight of 629.78 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-(2-cyclopentylacetyl)-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-(2-cyclopentylacetyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID11685974
Molecular FormulaC31H43N5O7S
Molecular Weight629.78 g/mol
Exact Mass629.29
IUPAC Name(2S)-3-[[2-[(3R,5S)-1-(2-cyclopentylacetyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC3CCCC3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C31H43N5O7S/c1-20-12-21(2)30(22(3)13-20)44(41,42)35-26(31(39)40)17-34-28(37)19-43-25-15-24(16-33-27-10-6-7-11-32-27)36(18-25)29(38)14-23-8-4-5-9-23/h6-7,10-13,23-26,35H,4-5,8-9,14-19H2,1-3H3,(H,32,33)(H,34,37)(H,39,40)/t24-,25+,26-/m0/s1
InChIKeyMHVNXFCJVCIDMA-NXCFDTQHSA-N
XLogP2.53
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.78
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(2-cyclopentylacetyl)-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-(2-cyclopentylacetyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11685974) is (2S)-3-[[2-[(3R,5S)-1-(2-cyclopentylacetyl)-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-(2-cyclopentylacetyl)-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-(2-cyclopentylacetyl)-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)CC3CCCC3)C2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-1-(2-cyclopentylacetyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is MHVNXFCJVCIDMA-NXCFDTQHSA-N. The full InChI is InChI=1S/C31H43N5O7S/c1-20-12-21(2)30(22(3)13-20)44(41,42)35-26(31(39)40)17-34-28(37)19-43-25-15-24(16-33-27-10-6-7-11-32-27)36(18-25)29(38)14-23-8-4-5-9-23/h6-7,10-13,23-26,35H,4-5,8-9,14-19H2,1-3H3,(H,32,33)(H,34,37)(H,39,40)/t24-,25+,26-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-1-(2-cyclopentylacetyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-1-(2-cyclopentylacetyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 629.78 g/mol, XLogP of 2.53, 14 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-(2-cyclopentylacetyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11685974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).