methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate

C33H36N6O8 — CID 164612755

IUPACmethyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCC(=O)NCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C33H36N6O8/c1-47-33(46)25(13-14-27(40)35-18-21-8-3-2-4-9-21)38-28(41)19-36-32(45)30(43)26-12-7-17-39(26)29(42)20-37-31(44)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,35,40)(H,36,45)(H,37,44)(H,38,41)/t25-,26-/m0/s1
InChIKeyIKXXYBVNYOSWIF-UIOOFZCWSA-N
MW644.69 g/mol
LogP0.40
Rot. Bonds14

About methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate

methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate (PubChem CID 164612755) has the molecular formula C33H36N6O8 and a molecular weight of 644.69 g/mol. Its IUPAC name is methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate
PubChem CID164612755
Molecular FormulaC33H36N6O8
Molecular Weight644.69 g/mol
Exact Mass644.26
IUPAC Namemethyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCC(=O)NCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C33H36N6O8/c1-47-33(46)25(13-14-27(40)35-18-21-8-3-2-4-9-21)38-28(41)19-36-32(45)30(43)26-12-7-17-39(26)29(42)20-37-31(44)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,35,40)(H,36,45)(H,37,44)(H,38,41)/t25-,26-/m0/s1
InChIKeyIKXXYBVNYOSWIF-UIOOFZCWSA-N
XLogP0.40
TPSA192.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.69
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate?
The IUPAC name of methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate (CID 164612755) is methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate is COC(=O)[C@H](CCC(=O)NCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate?
The InChIKey is IKXXYBVNYOSWIF-UIOOFZCWSA-N. The full InChI is InChI=1S/C33H36N6O8/c1-47-33(46)25(13-14-27(40)35-18-21-8-3-2-4-9-21)38-28(41)19-36-32(45)30(43)26-12-7-17-39(26)29(42)20-37-31(44)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,35,40)(H,36,45)(H,37,44)(H,38,41)/t25-,26-/m0/s1.
What are the key properties of methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate?
methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate has a molecular weight of 644.69 g/mol, XLogP of 0.40, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate is sourced from PubChem (CID 164612755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).