phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate

C34H33N3O7S2 — CID 139310849

About phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate

phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate (PubChem CID 139310849) has the molecular formula C34H33N3O7S2 and a molecular weight of 659.79 g/mol. Its IUPAC name is phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate.

Molecular Properties

• Compound Name: phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate
• PubChem CID: 139310849
• Molecular Formula: C34H33N3O7S2
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.18
• IUPAC Name: phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate
• SMILES: CC[C@H](c1ccc2c(c1)OCO2)N1C(=O)[C@](C)(SC(=O)Cc2ccccc2)N(C)C(=O)[C@]1(CCC#N)SC(=O)Oc1ccccc1
• InChI: InChI=1S/C34H33N3O7S2/c1-4-26(24-16-17-27-28(21-24)43-22-42-27)37-30(39)33(2,45-29(38)20-23-12-7-5-8-13-23)36(3)31(40)34(37,18-11-19-35)46-32(41)44-25-14-9-6-10-15-25/h5-10,12-17,21,26H,4,11,18,20,22H2,1-3H3/t26-,33+,34+/m1/s1
• InChIKey: SOVDNMJRIRUDSZ-VECIQGBVSA-N
• XLogP: 6.32
• TPSA: 126.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate?

The IUPAC name of phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate (CID 139310849) is phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate.

What is the SMILES notation for phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate?

The canonical SMILES for phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate is CC[C@H](c1ccc2c(c1)OCO2)N1C(=O)[C@](C)(SC(=O)Cc2ccccc2)N(C)C(=O)[C@]1(CCC#N)SC(=O)Oc1ccccc1.

What is the InChIKey of phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate?

The InChIKey is SOVDNMJRIRUDSZ-VECIQGBVSA-N. The full InChI is InChI=1S/C34H33N3O7S2/c1-4-26(24-16-17-27-28(21-24)43-22-42-27)37-30(39)33(2,45-29(38)20-23-12-7-5-8-13-23)36(3)31(40)34(37,18-11-19-35)46-32(41)44-25-14-9-6-10-15-25/h5-10,12-17,21,26H,4,11,18,20,22H2,1-3H3/t26-,33+,34+/m1/s1.

What are the key properties of phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate?

phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate has a molecular weight of 659.79 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate is sourced from PubChem (CID 139310849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).