3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide

C21H26N6O3 — CID 70647439

IUPAC3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESCC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3c2cccc(C(N)=O)c2)C1
InChIInChI=1S/C21H26N6O3/c1-12-5-15(8-22)26(9-12)20(29)17(23)11-25-10-16-7-18(25)21(30)27(16)14-4-2-3-13(6-14)19(24)28/h2-4,6,12,15-18H,5,7,9-11,23H2,1H3,(H2,24,28)/t12?,15?,16-,17?,18?/m0/s1
InChIKeyKUYKFTNXRWITQB-VJRXWELDSA-N
MW410.48 g/mol
LogP-0.34
Rot. Bonds5

About 3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide

3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 70647439) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID70647439
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESCC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3c2cccc(C(N)=O)c2)C1
InChIInChI=1S/C21H26N6O3/c1-12-5-15(8-22)26(9-12)20(29)17(23)11-25-10-16-7-18(25)21(30)27(16)14-4-2-3-13(6-14)19(24)28/h2-4,6,12,15-18H,5,7,9-11,23H2,1H3,(H2,24,28)/t12?,15?,16-,17?,18?/m0/s1
InChIKeyKUYKFTNXRWITQB-VJRXWELDSA-N
XLogP-0.34
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (CID 70647439) is 3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is CC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3c2cccc(C(N)=O)c2)C1.
What is the InChIKey of 3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is KUYKFTNXRWITQB-VJRXWELDSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-12-5-15(8-22)26(9-12)20(29)17(23)11-25-10-16-7-18(25)21(30)27(16)14-4-2-3-13(6-14)19(24)28/h2-4,6,12,15-18H,5,7,9-11,23H2,1H3,(H2,24,28)/t12?,15?,16-,17?,18?/m0/s1.
What are the key properties of 3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 410.48 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 70647439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).