[(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate

C35H46N2O5S — CID 122408680

About [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate

[(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate (PubChem CID 122408680) has the molecular formula C35H46N2O5S and a molecular weight of 606.83 g/mol. Its IUPAC name is [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate
• PubChem CID: 122408680
• Molecular Formula: C35H46N2O5S
• Molecular Weight: 606.83 g/mol
• Exact Mass: 606.31
• IUPAC Name: [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@H](CSCc1ccccc1)NC(=O)C(CC=C)CC(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C35H46N2O5S/c1-3-5-18-30(21-27-14-8-6-9-15-27)35(41)42-24-31(26-43-25-28-16-10-7-11-17-28)36-34(40)29(13-4-2)22-33(39)37-20-12-19-32(37)23-38/h3-4,6-11,14-17,29-32,38H,1-2,5,12-13,18-26H2,(H,36,40)/t29?,30-,31-,32+/m1/s1
• InChIKey: ANVMWWQMQHRTNI-YGDCVUHKSA-N
• XLogP: 5.34
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.83
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate?

The IUPAC name of [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate (CID 122408680) is [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate.

What is the SMILES notation for [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate?

The canonical SMILES for [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@H](CSCc1ccccc1)NC(=O)C(CC=C)CC(=O)N1CCC[C@H]1CO.

What is the InChIKey of [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate?

The InChIKey is ANVMWWQMQHRTNI-YGDCVUHKSA-N. The full InChI is InChI=1S/C35H46N2O5S/c1-3-5-18-30(21-27-14-8-6-9-15-27)35(41)42-24-31(26-43-25-28-16-10-7-11-17-28)36-34(40)29(13-4-2)22-33(39)37-20-12-19-32(37)23-38/h3-4,6-11,14-17,29-32,38H,1-2,5,12-13,18-26H2,(H,36,40)/t29?,30-,31-,32+/m1/s1.

What are the key properties of [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate?

[(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate has a molecular weight of 606.83 g/mol, XLogP of 5.34, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 122408680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).