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

C29H42N2O5 — CID 135739081

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

[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate (PubChem CID 135739081) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 135739081
• Molecular Formula: C29H42N2O5
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.31
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (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
• InChI: InChI=1S/C29H42N2O5/c1-5-11-23(18-27(33)31-16-10-15-25(31)19-32)28(34)30-26(21(3)4)20-36-29(35)24(12-6-2)17-22-13-8-7-9-14-22/h5-9,13-14,21,23-26,32H,1-2,10-12,15-20H2,3-4H3,(H,30,34)/t23-,24+,25-,26+/m0/s1
• InChIKey: OEYDRZDDYHWFCW-ROXDYWFKSA-N
• XLogP: 3.67
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	3.67
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-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate (CID 135739081) is [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate.

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

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (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.

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

The InChIKey is OEYDRZDDYHWFCW-ROXDYWFKSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-5-11-23(18-27(33)31-16-10-15-25(31)19-32)28(34)30-26(21(3)4)20-36-29(35)24(12-6-2)17-22-13-8-7-9-14-22/h5-9,13-14,21,23-26,32H,1-2,10-12,15-20H2,3-4H3,(H,30,34)/t23-,24+,25-,26+/m0/s1.

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

[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 498.66 g/mol, XLogP of 3.67, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 135739081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).