5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate

C33H35N5O9 — CID 164618874

IUPAC5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate
SMILESCOC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C33H35N5O9/c1-46-33(45)25(13-14-29(41)47-20-21-8-3-2-4-9-21)37-27(39)18-35-32(44)30(42)26-12-7-17-38(26)28(40)19-36-31(43)23-15-16-34-24-11-6-5-10-22(23)24/h2-6,8-11,15-16,25-26H,7,12-14,17-20H2,1H3,(H,35,44)(H,36,43)(H,37,39)/t25-,26-/m0/s1
InChIKeyIISWHZMRRJGSCR-UIOOFZCWSA-N
MW645.67 g/mol
LogP0.82
Rot. Bonds14

About 5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate

5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate (PubChem CID 164618874) has the molecular formula C33H35N5O9 and a molecular weight of 645.67 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate
PubChem CID164618874
Molecular FormulaC33H35N5O9
Molecular Weight645.67 g/mol
Exact Mass645.24
IUPAC Name5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate
SMILESCOC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C33H35N5O9/c1-46-33(45)25(13-14-29(41)47-20-21-8-3-2-4-9-21)37-27(39)18-35-32(44)30(42)26-12-7-17-38(26)28(40)19-36-31(43)23-15-16-34-24-11-6-5-10-22(23)24/h2-6,8-11,15-16,25-26H,7,12-14,17-20H2,1H3,(H,35,44)(H,36,43)(H,37,39)/t25-,26-/m0/s1
InChIKeyIISWHZMRRJGSCR-UIOOFZCWSA-N
XLogP0.82
TPSA190.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.67
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate (CID 164618874) is 5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate is COC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of 5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate?
The InChIKey is IISWHZMRRJGSCR-UIOOFZCWSA-N. The full InChI is InChI=1S/C33H35N5O9/c1-46-33(45)25(13-14-29(41)47-20-21-8-3-2-4-9-21)37-27(39)18-35-32(44)30(42)26-12-7-17-38(26)28(40)19-36-31(43)23-15-16-34-24-11-6-5-10-22(23)24/h2-6,8-11,15-16,25-26H,7,12-14,17-20H2,1H3,(H,35,44)(H,36,43)(H,37,39)/t25-,26-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate?
5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate has a molecular weight of 645.67 g/mol, XLogP of 0.82, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 164618874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).