(3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide

C28H30N4O2 — CID 121464712

IUPAC(3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide
SMILESCC[C@H](C)c1nnc([C@@H](N)CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C28H30N4O2/c1-3-20(2)26-31-32-27(34-26)24(29)19-25(33)30-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24H,3,19,29H2,1-2H3,(H,30,33)/t20-,24-/m0/s1
InChIKeyPRTZLMQIXFNBQQ-RDPSFJRHSA-N
MW454.57 g/mol
LogP5.08
Rot. Bonds9

About (3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide

(3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide (PubChem CID 121464712) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide
PubChem CID121464712
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name(3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide
SMILESCC[C@H](C)c1nnc([C@@H](N)CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C28H30N4O2/c1-3-20(2)26-31-32-27(34-26)24(29)19-25(33)30-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24H,3,19,29H2,1-2H3,(H,30,33)/t20-,24-/m0/s1
InChIKeyPRTZLMQIXFNBQQ-RDPSFJRHSA-N
XLogP5.08
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide?
The IUPAC name of (3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide (CID 121464712) is (3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide.
What is the SMILES notation for (3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide?
The canonical SMILES for (3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide is CC[C@H](C)c1nnc([C@@H](N)CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)o1.
What is the InChIKey of (3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide?
The InChIKey is PRTZLMQIXFNBQQ-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-3-20(2)26-31-32-27(34-26)24(29)19-25(33)30-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24H,3,19,29H2,1-2H3,(H,30,33)/t20-,24-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide?
(3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide has a molecular weight of 454.57 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-[(2S)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-N-tritylpropanamide is sourced from PubChem (CID 121464712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).