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

C28H37N5O7 — CID 58916177

IUPAC(2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
InChIInChI=1S/C28H37N5O7/c1-28(2,3)26(37)32-22(25(35)36)15-31-24(34)18-39-21-13-20(14-30-23-11-7-8-12-29-23)33(16-21)27(38)40-17-19-9-5-4-6-10-19/h4-12,20-22H,13-18H2,1-3H3,(H,29,30)(H,31,34)(H,32,37)(H,35,36)/t20-,21+,22-/m0/s1
InChIKeyCJFOWMIWBPMQJF-BDTNDASRSA-N
MW555.63 g/mol
LogP2.02
Rot. Bonds12

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

(2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 58916177) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
PubChem CID58916177
Molecular FormulaC28H37N5O7
Molecular Weight555.63 g/mol
Exact Mass555.27
IUPAC Name(2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
InChIInChI=1S/C28H37N5O7/c1-28(2,3)26(37)32-22(25(35)36)15-31-24(34)18-39-21-13-20(14-30-23-11-7-8-12-29-23)33(16-21)27(38)40-17-19-9-5-4-6-10-19/h4-12,20-22H,13-18H2,1-3H3,(H,29,30)(H,31,34)(H,32,37)(H,35,36)/t20-,21+,22-/m0/s1
InChIKeyCJFOWMIWBPMQJF-BDTNDASRSA-N
XLogP2.02
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(2,2-dimethylpropanoylamino)-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-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 58916177) is (2S)-2-(2,2-dimethylpropanoylamino)-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-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is CC(C)(C)C(=O)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-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The InChIKey is CJFOWMIWBPMQJF-BDTNDASRSA-N. The full InChI is InChI=1S/C28H37N5O7/c1-28(2,3)26(37)32-22(25(35)36)15-31-24(34)18-39-21-13-20(14-30-23-11-7-8-12-29-23)33(16-21)27(38)40-17-19-9-5-4-6-10-19/h4-12,20-22H,13-18H2,1-3H3,(H,29,30)(H,31,34)(H,32,37)(H,35,36)/t20-,21+,22-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
(2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 555.63 g/mol, XLogP of 2.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropanoylamino)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 58916177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).