(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C26H45N5O5 — CID 163630053

About (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163630053) has the molecular formula C26H45N5O5 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163630053
• Molecular Formula: C26H45N5O5
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.34
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)CC(NC(=O)NC(C)C)C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C26H45N5O5/c1-14(2)12-20(30-26(36)28-16(5)6)25(35)31-11-10-18(15(3)4)21(31)24(34)29-19(22(32)23(27)33)13-17-8-7-9-17/h14-21H,7-13H2,1-6H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t18-,19?,20?,21+/m1/s1
• InChIKey: HVHUKQSDQLEGIP-UEKLYDJUSA-N
• XLogP: 1.71
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	1.71
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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163630053) is (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)CC(NC(=O)NC(C)C)C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is HVHUKQSDQLEGIP-UEKLYDJUSA-N. The full InChI is InChI=1S/C26H45N5O5/c1-14(2)12-20(30-26(36)28-16(5)6)25(35)31-11-10-18(15(3)4)21(31)24(34)29-19(22(32)23(27)33)13-17-8-7-9-17/h14-21H,7-13H2,1-6H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t18-,19?,20?,21+/m1/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 507.68 g/mol, XLogP of 1.71, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163630053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).