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

C21H27N5O6 — CID 134132926

IUPAC(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCC(=O)N2)cc1
InChIInChI=1S/C21H27N5O6/c1-32-13-6-4-12(5-7-13)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)/t14-,15-,16-/m0/s1
InChIKeyLYFYWZJPFZFFOP-JYJNAYRXSA-N
MW445.48 g/mol
LogP-0.74
Rot. Bonds8

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

(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 134132926) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID134132926
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Name(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCC(=O)N2)cc1
InChIInChI=1S/C21H27N5O6/c1-32-13-6-4-12(5-7-13)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)/t14-,15-,16-/m0/s1
InChIKeyLYFYWZJPFZFFOP-JYJNAYRXSA-N
XLogP-0.74
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 134132926) is (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCC(=O)N2)cc1.
What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is LYFYWZJPFZFFOP-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-32-13-6-4-12(5-7-13)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)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 445.48 g/mol, XLogP of -0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 134132926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).