(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C22H27N5O8 — CID 134142867

About (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 134142867) has the molecular formula C22H27N5O8 and a molecular weight of 489.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)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-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 134142867
• Molecular Formula: C22H27N5O8
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.19
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: COc1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCC(=O)N2)cc1O
• InChI: InChI=1S/C22H27N5O8/c1-35-16-6-4-11(9-15(16)28)19(31)26-21(33)14-3-2-8-27(14)22(34)13(10-17(23)29)25-20(32)12-5-7-18(30)24-12/h4,6,9,12-14,28H,2-3,5,7-8,10H2,1H3,(H2,23,29)(H,24,30)(H,25,32)(H,26,31,33)/t12-,13-,14-/m0/s1
• InChIKey: CPWDIBXJGWBMJA-IHRRRGAJSA-N
• XLogP: -1.71
• TPSA: 197.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)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-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 134142867) is (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)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-[(3-hydroxy-4-methoxybenzoyl)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-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is COc1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCC(=O)N2)cc1O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is CPWDIBXJGWBMJA-IHRRRGAJSA-N. The full InChI is InChI=1S/C22H27N5O8/c1-35-16-6-4-11(9-15(16)28)19(31)26-21(33)14-3-2-8-27(14)22(34)13(10-17(23)29)25-20(32)12-5-7-18(30)24-12/h4,6,9,12-14,28H,2-3,5,7-8,10H2,1H3,(H2,23,29)(H,24,30)(H,25,32)(H,26,31,33)/t12-,13-,14-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 489.49 g/mol, XLogP of -1.71, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 134142867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).