methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate

C24H27N5O8 — CID 164620770

IUPACmethyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C24H27N5O8/c1-37-24(36)17(13-30)28-19(31)11-26-23(35)21(33)18-7-4-10-29(18)20(32)12-27-22(34)15-8-9-25-16-6-3-2-5-14(15)16/h2-3,5-6,8-9,17-18,30H,4,7,10-13H2,1H3,(H,26,35)(H,27,34)(H,28,31)/t17-,18-/m0/s1
InChIKeyCDSHGZWMVFUTHH-ROUUACIJSA-N
MW513.51 g/mol
LogP-1.71
Rot. Bonds10

About methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate (PubChem CID 164620770) has the molecular formula C24H27N5O8 and a molecular weight of 513.51 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate
PubChem CID164620770
Molecular FormulaC24H27N5O8
Molecular Weight513.51 g/mol
Exact Mass513.19
IUPAC Namemethyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C24H27N5O8/c1-37-24(36)17(13-30)28-19(31)11-26-23(35)21(33)18-7-4-10-29(18)20(32)12-27-22(34)15-8-9-25-16-6-3-2-5-14(15)16/h2-3,5-6,8-9,17-18,30H,4,7,10-13H2,1H3,(H,26,35)(H,27,34)(H,28,31)/t17-,18-/m0/s1
InChIKeyCDSHGZWMVFUTHH-ROUUACIJSA-N
XLogP-1.71
TPSA184.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate (CID 164620770) is methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate?
The InChIKey is CDSHGZWMVFUTHH-ROUUACIJSA-N. The full InChI is InChI=1S/C24H27N5O8/c1-37-24(36)17(13-30)28-19(31)11-26-23(35)21(33)18-7-4-10-29(18)20(32)12-27-22(34)15-8-9-25-16-6-3-2-5-14(15)16/h2-3,5-6,8-9,17-18,30H,4,7,10-13H2,1H3,(H,26,35)(H,27,34)(H,28,31)/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate has a molecular weight of 513.51 g/mol, XLogP of -1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 164620770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).