(2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide

C32H50N4O5 — CID 90737365

About (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide

(2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide (PubChem CID 90737365) has the molecular formula C32H50N4O5 and a molecular weight of 570.78 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
• PubChem CID: 90737365
• Molecular Formula: C32H50N4O5
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.38
• IUPAC Name: (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
• SMILES: CC(C)CNN(C(=O)C(CC(C)C)C(=O)CN1CCCC1)[C@@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1
• InChI: InChI=1S/C32H50N4O5/c1-24(2)21-27(29(37)23-35-18-9-10-19-35)32(39)36(33-22-25(3)4)28(16-12-15-26-13-6-5-7-14-26)31(38)34-41-30-17-8-11-20-40-30/h5-7,12-15,24-25,27-28,30,33H,8-11,16-23H2,1-4H3,(H,34,38)/t27?,28-,30?/m0/s1
• InChIKey: BXXCIXWSVMYEOV-JWAPEYQUSA-N
• XLogP: 4.35
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?

The IUPAC name of (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide (CID 90737365) is (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide.

What is the SMILES notation for (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?

The canonical SMILES for (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide is CC(C)CNN(C(=O)C(CC(C)C)C(=O)CN1CCCC1)[C@@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1.

What is the InChIKey of (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?

The InChIKey is BXXCIXWSVMYEOV-JWAPEYQUSA-N. The full InChI is InChI=1S/C32H50N4O5/c1-24(2)21-27(29(37)23-35-18-9-10-19-35)32(39)36(33-22-25(3)4)28(16-12-15-26-13-6-5-7-14-26)31(38)34-41-30-17-8-11-20-40-30/h5-7,12-15,24-25,27-28,30,33H,8-11,16-23H2,1-4H3,(H,34,38)/t27?,28-,30?/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?

(2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide has a molecular weight of 570.78 g/mol, XLogP of 4.35, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide is sourced from PubChem (CID 90737365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).