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

C33H48N2O5 — CID 6606220

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

[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate (PubChem CID 6606220) has the molecular formula C33H48N2O5 and a molecular weight of 552.76 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 6606220
• Molecular Formula: C33H48N2O5
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.36
• IUPAC Name: [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (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)CC1CCCCC1
• InChI: InChI=1S/C33H48N2O5/c1-3-12-27(22-31(37)35-19-11-18-30(35)23-36)32(38)34-29(21-26-16-9-6-10-17-26)24-40-33(39)28(13-4-2)20-25-14-7-5-8-15-25/h3-5,7-8,14-15,26-30,36H,1-2,6,9-13,16-24H2,(H,34,38)/t27-,28-,29+,30+/m1/s1
• InChIKey: QDCHDOUJYZHYIB-XAZDILKDSA-N
• XLogP: 4.99
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	4.99
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)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate (CID 6606220) is [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate.

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

The canonical SMILES for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (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)CC1CCCCC1.

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

The InChIKey is QDCHDOUJYZHYIB-XAZDILKDSA-N. The full InChI is InChI=1S/C33H48N2O5/c1-3-12-27(22-31(37)35-19-11-18-30(35)23-36)32(38)34-29(21-26-16-9-6-10-17-26)24-40-33(39)28(13-4-2)20-25-14-7-5-8-15-25/h3-5,7-8,14-15,26-30,36H,1-2,6,9-13,16-24H2,(H,34,38)/t27-,28-,29+,30+/m1/s1.

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

[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 552.76 g/mol, XLogP of 4.99, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 6606220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).