(2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide

C34H38N2O4Si — CID 5482933

IUPAC(2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide
SMILESO=C(NCc1ccccc1)[C@H](Cc1ccccc1)C[Si](O)(O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C34H38N2O4Si/c37-33(35-23-29-17-9-3-10-18-29)31(21-27-13-5-1-6-14-27)25-41(39,40)26-32(22-28-15-7-2-8-16-28)34(38)36-24-30-19-11-4-12-20-30/h1-20,31-32,39-40H,21-26H2,(H,35,37)(H,36,38)/t31-,32-/m1/s1
InChIKeyPPXFOGCBICRTOP-ROJLCIKYSA-N
MW566.77 g/mol
LogP4.76
Rot. Bonds14

About (2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide

(2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide (PubChem CID 5482933) has the molecular formula C34H38N2O4Si and a molecular weight of 566.77 g/mol. Its IUPAC name is (2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide.

Molecular Properties

Compound Name(2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide
PubChem CID5482933
Molecular FormulaC34H38N2O4Si
Molecular Weight566.77 g/mol
Exact Mass566.26
IUPAC Name(2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide
SMILESO=C(NCc1ccccc1)[C@H](Cc1ccccc1)C[Si](O)(O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C34H38N2O4Si/c37-33(35-23-29-17-9-3-10-18-29)31(21-27-13-5-1-6-14-27)25-41(39,40)26-32(22-28-15-7-2-8-16-28)34(38)36-24-30-19-11-4-12-20-30/h1-20,31-32,39-40H,21-26H2,(H,35,37)(H,36,38)/t31-,32-/m1/s1
InChIKeyPPXFOGCBICRTOP-ROJLCIKYSA-N
XLogP4.76
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.77
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide?
The IUPAC name of (2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide (CID 5482933) is (2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide.
What is the SMILES notation for (2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide?
The canonical SMILES for (2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide is O=C(NCc1ccccc1)[C@H](Cc1ccccc1)C[Si](O)(O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide?
The InChIKey is PPXFOGCBICRTOP-ROJLCIKYSA-N. The full InChI is InChI=1S/C34H38N2O4Si/c37-33(35-23-29-17-9-3-10-18-29)31(21-27-13-5-1-6-14-27)25-41(39,40)26-32(22-28-15-7-2-8-16-28)34(38)36-24-30-19-11-4-12-20-30/h1-20,31-32,39-40H,21-26H2,(H,35,37)(H,36,38)/t31-,32-/m1/s1.
What are the key properties of (2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide?
(2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide has a molecular weight of 566.77 g/mol, XLogP of 4.76, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dibenzyl-3-[[(2S)-2-benzyl-3-(benzylamino)-3-oxopropyl]-dihydroxysilyl]propanamide is sourced from PubChem (CID 5482933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).