[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate

C30H44N2O5 — CID 6606229

About [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate

[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate (PubChem CID 6606229) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 6606229
• Molecular Formula: C30H44N2O5
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.33
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@H](CC(=O)N1CCC[C@H]1CO)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H44N2O5/c1-6-12-23(19-27(34)32-17-11-16-25(32)20-33)28(35)31-26(30(3,4)5)21-37-29(36)24(13-7-2)18-22-14-9-8-10-15-22/h6-10,14-15,23-26,33H,1-2,11-13,16-21H2,3-5H3,(H,31,35)/t23-,24-,25+,26-/m1/s1
• InChIKey: FECQPGUPDQCKLZ-FXSWLTOZSA-N
• XLogP: 4.06
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate (CID 6606229) is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate is C=CC[C@H](CC(=O)N1CCC[C@H]1CO)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)C(C)(C)C.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate?

The InChIKey is FECQPGUPDQCKLZ-FXSWLTOZSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-6-12-23(19-27(34)32-17-11-16-25(32)20-33)28(35)31-26(30(3,4)5)21-37-29(36)24(13-7-2)18-22-14-9-8-10-15-22/h6-10,14-15,23-26,33H,1-2,11-13,16-21H2,3-5H3,(H,31,35)/t23-,24-,25+,26-/m1/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate?

[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 512.69 g/mol, XLogP of 4.06, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 6606229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).