2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide

C20H27N5O4 — CID 166429161

IUPAC2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide
SMILESCCC(C)C(C(=O)N[C@H]1CCN(c2cc(=O)n(C)c(=O)[nH]2)C1)n1cccc1C=O
InChIInChI=1S/C20H27N5O4/c1-4-13(2)18(25-8-5-6-15(25)12-26)19(28)21-14-7-9-24(11-14)16-10-17(27)23(3)20(29)22-16/h5-6,8,10,12-14,18H,4,7,9,11H2,1-3H3,(H,21,28)(H,22,29)/t13?,14-,18?/m0/s1
InChIKeyNIXDKJNYWCSAQQ-FVRSWCFKSA-N
MW401.47 g/mol
LogP0.67
Rot. Bonds7

About 2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide

2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide (PubChem CID 166429161) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide.

Molecular Properties

Compound Name2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide
PubChem CID166429161
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide
SMILESCCC(C)C(C(=O)N[C@H]1CCN(c2cc(=O)n(C)c(=O)[nH]2)C1)n1cccc1C=O
InChIInChI=1S/C20H27N5O4/c1-4-13(2)18(25-8-5-6-15(25)12-26)19(28)21-14-7-9-24(11-14)16-10-17(27)23(3)20(29)22-16/h5-6,8,10,12-14,18H,4,7,9,11H2,1-3H3,(H,21,28)(H,22,29)/t13?,14-,18?/m0/s1
InChIKeyNIXDKJNYWCSAQQ-FVRSWCFKSA-N
XLogP0.67
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide?
The IUPAC name of 2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide (CID 166429161) is 2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide.
What is the SMILES notation for 2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide?
The canonical SMILES for 2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide is CCC(C)C(C(=O)N[C@H]1CCN(c2cc(=O)n(C)c(=O)[nH]2)C1)n1cccc1C=O.
What is the InChIKey of 2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide?
The InChIKey is NIXDKJNYWCSAQQ-FVRSWCFKSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-4-13(2)18(25-8-5-6-15(25)12-26)19(28)21-14-7-9-24(11-14)16-10-17(27)23(3)20(29)22-16/h5-6,8,10,12-14,18H,4,7,9,11H2,1-3H3,(H,21,28)(H,22,29)/t13?,14-,18?/m0/s1.
What are the key properties of 2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide?
2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide has a molecular weight of 401.47 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide is sourced from PubChem (CID 166429161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).