(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide

C21H27N5O4 — CID 25363761

IUPAC(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCn1c(N)c(N(C)C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O4/c1-3-4-10-26-18(22)17(19(28)23-21(26)30)24(2)20(29)15-11-16(27)25(13-15)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13,22H2,1-2H3,(H,23,28,30)/t15-/m0/s1
InChIKeyZQJCQOPUQCMVGR-HNNXBMFYSA-N
MW413.48 g/mol
LogP0.93
Rot. Bonds7

About (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 25363761) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID25363761
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCn1c(N)c(N(C)C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O4/c1-3-4-10-26-18(22)17(19(28)23-21(26)30)24(2)20(29)15-11-16(27)25(13-15)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13,22H2,1-2H3,(H,23,28,30)/t15-/m0/s1
InChIKeyZQJCQOPUQCMVGR-HNNXBMFYSA-N
XLogP0.93
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 42999728
(3R)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 26200543
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-benzyl-N-butyl-5-oxopyrrolidine-3-carboxamide
CID 42999835
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(4-ethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55336452
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55336429
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-oxo-N-pentyl-1-phenylpyrrolidine-3-carboxamide
CID 55611535
(3R)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 124742012
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 25163328
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 24818202
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 42916303
(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8918138
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclobutanecarboxamide
CID 8914359

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 25363761) is (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide is CCCCn1c(N)c(N(C)C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZQJCQOPUQCMVGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-3-4-10-26-18(22)17(19(28)23-21(26)30)24(2)20(29)15-11-16(27)25(13-15)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13,22H2,1-2H3,(H,23,28,30)/t15-/m0/s1.
What are the key properties of (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 25363761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).