(2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C22H39N5O5 — CID 143359672

About (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143359672) has the molecular formula C22H39N5O5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143359672
• Molecular Formula: C22H39N5O5
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.30
• IUPAC Name: (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CCCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)C(NC(N)=O)C(C)(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C22H39N5O5/c1-7-8-9-14(16(28)18(23)29)25-19(30)15-13(12(2)3)10-11-27(15)20(31)17(22(4,5)6)26-21(24)32/h12-15,17H,7-11H2,1-6H3,(H2,23,29)(H,25,30)(H3,24,26,32)/t13-,14?,15+,17?/m1/s1
• InChIKey: YQCJJFPGJLSKRF-GJEMEMOUSA-N
• XLogP: 0.67
• TPSA: 164.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143359672) is (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CCCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)C(NC(N)=O)C(C)(C)C)C(=O)C(N)=O.

What is the InChIKey of (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is YQCJJFPGJLSKRF-GJEMEMOUSA-N. The full InChI is InChI=1S/C22H39N5O5/c1-7-8-9-14(16(28)18(23)29)25-19(30)15-13(12(2)3)10-11-27(15)20(31)17(22(4,5)6)26-21(24)32/h12-15,17H,7-11H2,1-6H3,(H2,23,29)(H,25,30)(H3,24,26,32)/t13-,14?,15+,17?/m1/s1.

What are the key properties of (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 0.67, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143359672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).