8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one

C23H32N4O4 — CID 131898592

IUPAC8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCC(=O)N1CCCN(C(=O)CCN2CCCC2=O)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C23H32N4O4/c1-18(28)27-14-6-13-26(23(31)10-15-25-12-5-9-22(25)30)16-11-24-21(29)17-20(27)19-7-3-2-4-8-19/h2-4,7-8,20H,5-6,9-17H2,1H3,(H,24,29)
InChIKeySNUVCHWZSNQTTM-UHFFFAOYSA-N
MW428.53 g/mol
LogP1.33
Rot. Bonds4

About 8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one

8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 131898592) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID131898592
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCC(=O)N1CCCN(C(=O)CCN2CCCC2=O)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C23H32N4O4/c1-18(28)27-14-6-13-26(23(31)10-15-25-12-5-9-22(25)30)16-11-24-21(29)17-20(27)19-7-3-2-4-8-19/h2-4,7-8,20H,5-6,9-17H2,1H3,(H,24,29)
InChIKeySNUVCHWZSNQTTM-UHFFFAOYSA-N
XLogP1.33
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 131898592) is 8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one is CC(=O)N1CCCN(C(=O)CCN2CCCC2=O)CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is SNUVCHWZSNQTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-18(28)27-14-6-13-26(23(31)10-15-25-12-5-9-22(25)30)16-11-24-21(29)17-20(27)19-7-3-2-4-8-19/h2-4,7-8,20H,5-6,9-17H2,1H3,(H,24,29).
What are the key properties of 8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one?
8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 428.53 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 131898592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).