[2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate

C28H37N5O5 — CID 67643065

IUPAC[2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate
SMILESCCN(CC)C(=O)COC(=O)C[C@@](CCc1ccncc1)(c1cccnc1)N(C(C)=O)N1CCCCC1=O
InChIInChI=1S/C28H37N5O5/c1-4-31(5-2)26(36)21-38-27(37)19-28(24-9-8-15-30-20-24,14-11-23-12-16-29-17-13-23)33(22(3)34)32-18-7-6-10-25(32)35/h8-9,12-13,15-17,20H,4-7,10-11,14,18-19,21H2,1-3H3/t28-/m0/s1
InChIKeyKFYUWNQYPQRFEN-NDEPHWFRSA-N
MW523.63 g/mol
LogP2.88
Rot. Bonds12

About [2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate

[2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate (PubChem CID 67643065) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate
PubChem CID67643065
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Name[2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate
SMILESCCN(CC)C(=O)COC(=O)C[C@@](CCc1ccncc1)(c1cccnc1)N(C(C)=O)N1CCCCC1=O
InChIInChI=1S/C28H37N5O5/c1-4-31(5-2)26(36)21-38-27(37)19-28(24-9-8-15-30-20-24,14-11-23-12-16-29-17-13-23)33(22(3)34)32-18-7-6-10-25(32)35/h8-9,12-13,15-17,20H,4-7,10-11,14,18-19,21H2,1-3H3/t28-/m0/s1
InChIKeyKFYUWNQYPQRFEN-NDEPHWFRSA-N
XLogP2.88
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate (CID 67643065) is [2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate is CCN(CC)C(=O)COC(=O)C[C@@](CCc1ccncc1)(c1cccnc1)N(C(C)=O)N1CCCCC1=O.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate?
The InChIKey is KFYUWNQYPQRFEN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-4-31(5-2)26(36)21-38-27(37)19-28(24-9-8-15-30-20-24,14-11-23-12-16-29-17-13-23)33(22(3)34)32-18-7-6-10-25(32)35/h8-9,12-13,15-17,20H,4-7,10-11,14,18-19,21H2,1-3H3/t28-/m0/s1.
What are the key properties of [2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate?
[2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate has a molecular weight of 523.63 g/mol, XLogP of 2.88, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] (3S)-3-[acetyl-(2-oxopiperidin-1-yl)amino]-3-pyridin-3-yl-5-pyridin-4-ylpentanoate is sourced from PubChem (CID 67643065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).