4-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]butanedioate

C32H33N5O9 — CID 164620674

IUPAC4-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]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C32H33N5O9/c1-45-32(44)24(16-28(40)46-19-20-8-3-2-4-9-20)36-26(38)17-34-31(43)29(41)25-12-7-15-37(25)27(39)18-35-30(42)22-13-14-33-23-11-6-5-10-21(22)23/h2-6,8-11,13-14,24-25H,7,12,15-19H2,1H3,(H,34,43)(H,35,42)(H,36,38)/t24-,25-/m0/s1
InChIKeyQTCVDGTWHFXHPT-DQEYMECFSA-N
MW631.64 g/mol
LogP0.43
Rot. Bonds13

About 4-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]butanedioate

4-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]butanedioate (PubChem CID 164620674) has the molecular formula C32H33N5O9 and a molecular weight of 631.64 g/mol. Its IUPAC name is 4-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]butanedioate.

Molecular Properties

Compound Name4-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]butanedioate
PubChem CID164620674
Molecular FormulaC32H33N5O9
Molecular Weight631.64 g/mol
Exact Mass631.23
IUPAC Name4-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]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C32H33N5O9/c1-45-32(44)24(16-28(40)46-19-20-8-3-2-4-9-20)36-26(38)17-34-31(43)29(41)25-12-7-15-37(25)27(39)18-35-30(42)22-13-14-33-23-11-6-5-10-21(22)23/h2-6,8-11,13-14,24-25H,7,12,15-19H2,1H3,(H,34,43)(H,35,42)(H,36,38)/t24-,25-/m0/s1
InChIKeyQTCVDGTWHFXHPT-DQEYMECFSA-N
XLogP0.43
TPSA190.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.64
LogP ≤ 50.43
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 4-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]butanedioate?
The IUPAC name of 4-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]butanedioate (CID 164620674) is 4-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]butanedioate.
What is the SMILES notation for 4-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]butanedioate?
The canonical SMILES for 4-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]butanedioate is COC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of 4-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]butanedioate?
The InChIKey is QTCVDGTWHFXHPT-DQEYMECFSA-N. The full InChI is InChI=1S/C32H33N5O9/c1-45-32(44)24(16-28(40)46-19-20-8-3-2-4-9-20)36-26(38)17-34-31(43)29(41)25-12-7-15-37(25)27(39)18-35-30(42)22-13-14-33-23-11-6-5-10-21(22)23/h2-6,8-11,13-14,24-25H,7,12,15-19H2,1H3,(H,34,43)(H,35,42)(H,36,38)/t24-,25-/m0/s1.
What are the key properties of 4-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]butanedioate?
4-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]butanedioate has a molecular weight of 631.64 g/mol, XLogP of 0.43, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-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]butanedioate is sourced from PubChem (CID 164620674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).