(2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide

C28H29N5O3 — CID 157423770

IUPAC(2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide
SMILESCC(=O)N1CC(Oc2ccc(NC(=O)[C@@H](NC[C@@H](C)c3ccc(C#N)cc3)c3ccccc3)nc2)C1
InChIInChI=1S/C28H29N5O3/c1-19(22-10-8-21(14-29)9-11-22)15-31-27(23-6-4-3-5-7-23)28(35)32-26-13-12-24(16-30-26)36-25-17-33(18-25)20(2)34/h3-13,16,19,25,27,31H,15,17-18H2,1-2H3,(H,30,32,35)/t19-,27+/m1/s1
InChIKeyBPSJOASCRXEGIS-WINIVTDRSA-N
MW483.57 g/mol
LogP3.64
Rot. Bonds9

About (2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide

(2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide (PubChem CID 157423770) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide
PubChem CID157423770
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide
SMILESCC(=O)N1CC(Oc2ccc(NC(=O)[C@@H](NC[C@@H](C)c3ccc(C#N)cc3)c3ccccc3)nc2)C1
InChIInChI=1S/C28H29N5O3/c1-19(22-10-8-21(14-29)9-11-22)15-31-27(23-6-4-3-5-7-23)28(35)32-26-13-12-24(16-30-26)36-25-17-33(18-25)20(2)34/h3-13,16,19,25,27,31H,15,17-18H2,1-2H3,(H,30,32,35)/t19-,27+/m1/s1
InChIKeyBPSJOASCRXEGIS-WINIVTDRSA-N
XLogP3.64
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide?
The IUPAC name of (2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide (CID 157423770) is (2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide is CC(=O)N1CC(Oc2ccc(NC(=O)[C@@H](NC[C@@H](C)c3ccc(C#N)cc3)c3ccccc3)nc2)C1.
What is the InChIKey of (2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide?
The InChIKey is BPSJOASCRXEGIS-WINIVTDRSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19(22-10-8-21(14-29)9-11-22)15-31-27(23-6-4-3-5-7-23)28(35)32-26-13-12-24(16-30-26)36-25-17-33(18-25)20(2)34/h3-13,16,19,25,27,31H,15,17-18H2,1-2H3,(H,30,32,35)/t19-,27+/m1/s1.
What are the key properties of (2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide?
(2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide has a molecular weight of 483.57 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide is sourced from PubChem (CID 157423770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).