(2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid

C23H29N5O6 — CID 11712536

IUPAC(2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESN[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
InChIInChI=1S/C23H29N5O6/c24-19(22(30)31)12-27-21(29)15-33-18-10-17(11-26-20-8-4-5-9-25-20)28(13-18)23(32)34-14-16-6-2-1-3-7-16/h1-9,17-19H,10-15,24H2,(H,25,26)(H,27,29)(H,30,31)/t17-,18+,19-/m0/s1
InChIKeyCSRQSZMLASQZDT-OTWHNJEPSA-N
MW471.51 g/mol
LogP0.82
Rot. Bonds11

About (2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid

(2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 11712536) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
PubChem CID11712536
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name(2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESN[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
InChIInChI=1S/C23H29N5O6/c24-19(22(30)31)12-27-21(29)15-33-18-10-17(11-26-20-8-4-5-9-25-20)28(13-18)23(32)34-14-16-6-2-1-3-7-16/h1-9,17-19H,10-15,24H2,(H,25,26)(H,27,29)(H,30,31)/t17-,18+,19-/m0/s1
InChIKeyCSRQSZMLASQZDT-OTWHNJEPSA-N
XLogP0.82
TPSA156.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]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)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 11712536) is (2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The InChIKey is CSRQSZMLASQZDT-OTWHNJEPSA-N. The full InChI is InChI=1S/C23H29N5O6/c24-19(22(30)31)12-27-21(29)15-33-18-10-17(11-26-20-8-4-5-9-25-20)28(13-18)23(32)34-14-16-6-2-1-3-7-16/h1-9,17-19H,10-15,24H2,(H,25,26)(H,27,29)(H,30,31)/t17-,18+,19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
(2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 471.51 g/mol, XLogP of 0.82, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 11712536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).