5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one

C21H34N4O4 — CID 166221552

IUPAC5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCC1(CCC(=O)N2CCCN(C(=O)CCC3(C)CCC(=O)N3)CC2)CCC(=O)N1
InChIInChI=1S/C21H34N4O4/c1-20(8-4-16(26)22-20)10-6-18(28)24-12-3-13-25(15-14-24)19(29)7-11-21(2)9-5-17(27)23-21/h3-15H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyJVHBCVPWFZPBKP-UHFFFAOYSA-N
MW406.53 g/mol
LogP0.95
Rot. Bonds6

About 5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one

5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 166221552) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID166221552
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCC1(CCC(=O)N2CCCN(C(=O)CCC3(C)CCC(=O)N3)CC2)CCC(=O)N1
InChIInChI=1S/C21H34N4O4/c1-20(8-4-16(26)22-20)10-6-18(28)24-12-3-13-25(15-14-24)19(29)7-11-21(2)9-5-17(27)23-21/h3-15H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyJVHBCVPWFZPBKP-UHFFFAOYSA-N
XLogP0.95
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 166221552) is 5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one is CC1(CCC(=O)N2CCCN(C(=O)CCC3(C)CCC(=O)N3)CC2)CCC(=O)N1.
What is the InChIKey of 5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is JVHBCVPWFZPBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-20(8-4-16(26)22-20)10-6-18(28)24-12-3-13-25(15-14-24)19(29)7-11-21(2)9-5-17(27)23-21/h3-15H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one?
5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 406.53 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 166221552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).