ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate

C32H30N4O4 — CID 15104628

IUPACethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C32H30N4O4/c1-2-40-30(37)21-36(20-22-10-4-3-5-11-22)32(39)29(17-24-18-34-28-15-9-7-13-26(24)28)35-31(38)25-16-23-12-6-8-14-27(23)33-19-25/h3-16,18-19,29,34H,2,17,20-21H2,1H3,(H,35,38)/t29-/m1/s1
InChIKeyRBQJPMJMFXCDHW-GDLZYMKVSA-N
MW534.62 g/mol
LogP4.65
Rot. Bonds10

About ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate

ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate (PubChem CID 15104628) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate
PubChem CID15104628
Molecular FormulaC32H30N4O4
Molecular Weight534.62 g/mol
Exact Mass534.23
IUPAC Nameethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C32H30N4O4/c1-2-40-30(37)21-36(20-22-10-4-3-5-11-22)32(39)29(17-24-18-34-28-15-9-7-13-26(24)28)35-31(38)25-16-23-12-6-8-14-27(23)33-19-25/h3-16,18-19,29,34H,2,17,20-21H2,1H3,(H,35,38)/t29-/m1/s1
InChIKeyRBQJPMJMFXCDHW-GDLZYMKVSA-N
XLogP4.65
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate (CID 15104628) is ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate?
The InChIKey is RBQJPMJMFXCDHW-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H30N4O4/c1-2-40-30(37)21-36(20-22-10-4-3-5-11-22)32(39)29(17-24-18-34-28-15-9-7-13-26(24)28)35-31(38)25-16-23-12-6-8-14-27(23)33-19-25/h3-16,18-19,29,34H,2,17,20-21H2,1H3,(H,35,38)/t29-/m1/s1.
What are the key properties of ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate?
ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate has a molecular weight of 534.62 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]acetate is sourced from PubChem (CID 15104628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).