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

C20H25N5O6 — CID 134152849

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

(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 134152849) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(2-hydroxyphenyl)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-[(2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 134152849
• Molecular Formula: C20H25N5O6
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.18
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1O
• InChI: InChI=1S/C20H25N5O6/c21-16(27)10-13(24-18(29)12-7-8-17(28)22-12)20(31)25-9-3-5-14(25)19(30)23-11-4-1-2-6-15(11)26/h1-2,4,6,12-14,26H,3,5,7-10H2,(H2,21,27)(H,22,28)(H,23,30)(H,24,29)/t12-,13-,14-/m0/s1
• InChIKey: XCHOCNPMXULWLY-IHRRRGAJSA-N
• XLogP: -1.04
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(2-hydroxyphenyl)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-[(2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 134152849) is (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(2-hydroxyphenyl)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-[(2-hydroxyphenyl)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-[(2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is XCHOCNPMXULWLY-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H25N5O6/c21-16(27)10-13(24-18(29)12-7-8-17(28)22-12)20(31)25-9-3-5-14(25)19(30)23-11-4-1-2-6-15(11)26/h1-2,4,6,12-14,26H,3,5,7-10H2,(H2,21,27)(H,22,28)(H,23,30)(H,24,29)/t12-,13-,14-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 431.45 g/mol, XLogP of -1.04, 7 rotatable bonds, 5 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-[(2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 134152849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).