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

C34H42N2O7 — CID 6606310

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

[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate (PubChem CID 6606310) has the molecular formula C34H42N2O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate
• PubChem CID: 6606310
• Molecular Formula: C34H42N2O7
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.30
• IUPAC Name: [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-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(=O)OCc1ccccc1
• InChI: InChI=1S/C34H42N2O7/c1-3-12-27(21-31(38)36-19-11-18-29(36)22-37)32(39)35-30(34(41)42-23-26-16-9-6-10-17-26)24-43-33(40)28(13-4-2)20-25-14-7-5-8-15-25/h3-10,14-17,27-30,37H,1-2,11-13,18-24H2,(H,35,39)/t27-,28+,29+,30-/m1/s1
• InChIKey: GRXAGEPYQDXTMJ-IBHPWDLASA-N
• XLogP: 3.76
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate (CID 6606310) is [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate.

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

The canonical SMILES for [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-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(=O)OCc1ccccc1.

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

The InChIKey is GRXAGEPYQDXTMJ-IBHPWDLASA-N. The full InChI is InChI=1S/C34H42N2O7/c1-3-12-27(21-31(38)36-19-11-18-29(36)22-37)32(39)35-30(34(41)42-23-26-16-9-6-10-17-26)24-43-33(40)28(13-4-2)20-25-14-7-5-8-15-25/h3-10,14-17,27-30,37H,1-2,11-13,18-24H2,(H,35,39)/t27-,28+,29+,30-/m1/s1.

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

[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate has a molecular weight of 590.72 g/mol, XLogP of 3.76, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 6606310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).