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

C21H27N5O5 — CID 59096165

IUPACN-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C2CCC(=O)N2)cc1
InChIInChI=1S/C21H27N5O5/c1-12-4-6-13(7-5-12)23-20(30)16-3-2-10-26(16)21(31)15(11-17(22)27)25-19(29)14-8-9-18(28)24-14/h4-7,14-16H,2-3,8-11H2,1H3,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)
InChIKeyPEMXWKYUKXJZMC-UHFFFAOYSA-N
MW429.48 g/mol
LogP-0.44
Rot. Bonds7

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

N-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 59096165) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID59096165
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC NameN-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C2CCC(=O)N2)cc1
InChIInChI=1S/C21H27N5O5/c1-12-4-6-13(7-5-12)23-20(30)16-3-2-10-26(16)21(31)15(11-17(22)27)25-19(29)14-8-9-18(28)24-14/h4-7,14-16H,2-3,8-11H2,1H3,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)
InChIKeyPEMXWKYUKXJZMC-UHFFFAOYSA-N
XLogP-0.44
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 5-0.44
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-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 59096165) is N-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is Cc1ccc(NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C2CCC(=O)N2)cc1.
What is the InChIKey of N-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is PEMXWKYUKXJZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-12-4-6-13(7-5-12)23-20(30)16-3-2-10-26(16)21(31)15(11-17(22)27)25-19(29)14-8-9-18(28)24-14/h4-7,14-16H,2-3,8-11H2,1H3,(H2,22,27)(H,23,30)(H,24,28)(H,25,29).
What are the key properties of N-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
N-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 429.48 g/mol, XLogP of -0.44, 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-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 59096165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).