(2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile

C36H41N3O8 — CID 11433701

About (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile

(2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile (PubChem CID 11433701) has the molecular formula C36H41N3O8 and a molecular weight of 643.74 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile.

Molecular Properties

• Compound Name: (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile
• PubChem CID: 11433701
• Molecular Formula: C36H41N3O8
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.29
• IUPAC Name: (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile
• SMILES: CC(C)C(C#N)(CCCN1CC[NH2+]CC1)c1ccccc1.O=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H27N3.C18H14O8/c1-16(2)18(15-19,17-7-4-3-5-8-17)9-6-12-21-13-10-20-11-14-21;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h3-5,7-8,16,20H,6,9-14H2,1-2H3;1-10,13-14H,(H,19,20)(H,21,22)/t;13-,14-/m.0/s1
• InChIKey: VRBDMNMTUWRKSB-ZPPSJHHSSA-N
• XLogP: 2.04
• TPSA: 173.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile?

The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile (CID 11433701) is (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile.

What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile?

The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile is CC(C)C(C#N)(CCCN1CC[NH2+]CC1)c1ccccc1.O=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.

What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile?

The InChIKey is VRBDMNMTUWRKSB-ZPPSJHHSSA-N. The full InChI is InChI=1S/C18H27N3.C18H14O8/c1-16(2)18(15-19,17-7-4-3-5-8-17)9-6-12-21-13-10-20-11-14-21;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h3-5,7-8,16,20H,6,9-14H2,1-2H3;1-10,13-14H,(H,19,20)(H,21,22)/t;13-,14-/m.0/s1.

What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile?

(2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile has a molecular weight of 643.74 g/mol, XLogP of 2.04, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;2-phenyl-5-piperazin-4-ium-1-yl-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 11433701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).