N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C20H31N5O5 — CID 10295728

IUPACN-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESNC(=O)CC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC1CCCCC1
InChIInChI=1S/C20H31N5O5/c21-16(26)11-14(24-18(28)13-8-9-17(27)23-13)20(30)25-10-4-7-15(25)19(29)22-12-5-2-1-3-6-12/h12-15H,1-11H2,(H2,21,26)(H,22,29)(H,23,27)(H,24,28)
InChIKeyWOJNFRIXHPRJCI-UHFFFAOYSA-N
MW421.50 g/mol
LogP-0.93
Rot. Bonds7

About N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide

N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 10295728) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID10295728
Molecular FormulaC20H31N5O5
Molecular Weight421.50 g/mol
Exact Mass421.23
IUPAC NameN-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESNC(=O)CC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC1CCCCC1
InChIInChI=1S/C20H31N5O5/c21-16(26)11-14(24-18(28)13-8-9-17(27)23-13)20(30)25-10-4-7-15(25)19(29)22-12-5-2-1-3-6-12/h12-15H,1-11H2,(H2,21,26)(H,22,29)(H,23,27)(H,24,28)
InChIKeyWOJNFRIXHPRJCI-UHFFFAOYSA-N
XLogP-0.93
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 10295728) is N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is NC(=O)CC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC1CCCCC1.
What is the InChIKey of N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WOJNFRIXHPRJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5/c21-16(26)11-14(24-18(28)13-8-9-17(27)23-13)20(30)25-10-4-7-15(25)19(29)22-12-5-2-1-3-6-12/h12-15H,1-11H2,(H2,21,26)(H,22,29)(H,23,27)(H,24,28).
What are the key properties of N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of -0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-[2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 10295728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).