1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate

C20H24N6O5 — CID 10180967

IUPAC1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate
SMILESCC(=O)OC(C)OC(=O)N(CCNc1ccc(C#N)cn1)CC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H24N6O5/c1-14(27)30-15(2)31-20(29)25(13-19(28)26-8-3-4-17(26)11-22)9-7-23-18-6-5-16(10-21)12-24-18/h5-6,12,15,17H,3-4,7-9,13H2,1-2H3,(H,23,24)/t15?,17-/m0/s1
InChIKeyCPBGDQXSPCAMCV-LWKPJOBUSA-N
MW428.45 g/mol
LogP1.23
Rot. Bonds8

About 1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate

1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate (PubChem CID 10180967) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate.

Molecular Properties

Compound Name1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate
PubChem CID10180967
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Name1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate
SMILESCC(=O)OC(C)OC(=O)N(CCNc1ccc(C#N)cn1)CC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H24N6O5/c1-14(27)30-15(2)31-20(29)25(13-19(28)26-8-3-4-17(26)11-22)9-7-23-18-6-5-16(10-21)12-24-18/h5-6,12,15,17H,3-4,7-9,13H2,1-2H3,(H,23,24)/t15?,17-/m0/s1
InChIKeyCPBGDQXSPCAMCV-LWKPJOBUSA-N
XLogP1.23
TPSA148.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate?
The IUPAC name of 1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate (CID 10180967) is 1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate.
What is the SMILES notation for 1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate?
The canonical SMILES for 1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate is CC(=O)OC(C)OC(=O)N(CCNc1ccc(C#N)cn1)CC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of 1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate?
The InChIKey is CPBGDQXSPCAMCV-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H24N6O5/c1-14(27)30-15(2)31-20(29)25(13-19(28)26-8-3-4-17(26)11-22)9-7-23-18-6-5-16(10-21)12-24-18/h5-6,12,15,17H,3-4,7-9,13H2,1-2H3,(H,23,24)/t15?,17-/m0/s1.
What are the key properties of 1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate?
1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate has a molecular weight of 428.45 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate is sourced from PubChem (CID 10180967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).