[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate

C36H48N2O6 — CID 122409379

About [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate

[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate (PubChem CID 122409379) has the molecular formula C36H48N2O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 122409379
• Molecular Formula: C36H48N2O6
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.35
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@H](COCc1ccccc1)NC(=O)C(CC=C)CC(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C36H48N2O6/c1-3-5-8-19-31(22-28-15-9-6-10-16-28)36(42)44-27-32(26-43-25-29-17-11-7-12-18-29)37-35(41)30(14-4-2)23-34(40)38-21-13-20-33(38)24-39/h3-4,6-7,9-12,15-18,30-33,39H,1-2,5,8,13-14,19-27H2,(H,37,41)/t30?,31-,32+,33+/m1/s1
• InChIKey: RHJIOACPQMRFDC-PPNOKZCOSA-N
• XLogP: 5.01
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate (CID 122409379) is [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-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-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@H](COCc1ccccc1)NC(=O)C(CC=C)CC(=O)N1CCC[C@H]1CO.

What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate?

The InChIKey is RHJIOACPQMRFDC-PPNOKZCOSA-N. The full InChI is InChI=1S/C36H48N2O6/c1-3-5-8-19-31(22-28-15-9-6-10-16-28)36(42)44-27-32(26-43-25-29-17-11-7-12-18-29)37-35(41)30(14-4-2)23-34(40)38-21-13-20-33(38)24-39/h3-4,6-7,9-12,15-18,30-33,39H,1-2,5,8,13-14,19-27H2,(H,37,41)/t30?,31-,32+,33+/m1/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-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate?

[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 604.79 g/mol, XLogP of 5.01, 20 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 122409379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).