[2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

C25H23N3O4S — CID 2412858

IUPAC[2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCc1ccccc1
InChIInChI=1S/C25H23N3O4S/c29-23(27-14-17-7-2-1-3-8-17)16-32-25(31)21(28-24(30)22-11-6-12-33-22)13-18-15-26-20-10-5-4-9-19(18)20/h1-12,15,21,26H,13-14,16H2,(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyKPZKVFUTMXFURV-NRFANRHFSA-N
MW461.54 g/mol
LogP3.43
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

[2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 2412858) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
PubChem CID2412858
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name[2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCc1ccccc1
InChIInChI=1S/C25H23N3O4S/c29-23(27-14-17-7-2-1-3-8-17)16-32-25(31)21(28-24(30)22-11-6-12-33-22)13-18-15-26-20-10-5-4-9-19(18)20/h1-12,15,21,26H,13-14,16H2,(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyKPZKVFUTMXFURV-NRFANRHFSA-N
XLogP3.43
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (CID 2412858) is [2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is KPZKVFUTMXFURV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23N3O4S/c29-23(27-14-17-7-2-1-3-8-17)16-32-25(31)21(28-24(30)22-11-6-12-33-22)13-18-15-26-20-10-5-4-9-19(18)20/h1-12,15,21,26H,13-14,16H2,(H,27,29)(H,28,30)/t21-/m0/s1.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
[2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 461.54 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 2412858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).