VVXZBFGGIBHPNP-MHZLTWQESA-N

C₃₂H₃₈N₂O₅S — CID 131717668

About VVXZBFGGIBHPNP-MHZLTWQESA-N

VVXZBFGGIBHPNP-MHZLTWQESA-N (PubChem CID 131717668) has the molecular formula C₃₂H₃₈N₂O₅S and a molecular weight of 562.73 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate.

Molecular Properties

• Compound Name: VVXZBFGGIBHPNP-MHZLTWQESA-N
• PubChem CID: 131717668
• Molecular Formula: C₃₂H₃₈N₂O₅S
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.25
• IUPAC Name: methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H38N2O5S/c1-30(2,3)39-29(37)34-27(28(36)33-22-26(35)38-6)31(4,5)40-32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,27H,22H2,1-6H3,(H,33,36)(H,34,37)/t27-/m0/s1
• InChIKey: VVXZBFGGIBHPNP-MHZLTWQESA-N
• XLogP: 5.67
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of VVXZBFGGIBHPNP-MHZLTWQESA-N?

The IUPAC name of VVXZBFGGIBHPNP-MHZLTWQESA-N (CID 131717668) is methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate.

What is the SMILES notation for VVXZBFGGIBHPNP-MHZLTWQESA-N?

The canonical SMILES for VVXZBFGGIBHPNP-MHZLTWQESA-N is COC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of VVXZBFGGIBHPNP-MHZLTWQESA-N?

The InChIKey is VVXZBFGGIBHPNP-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-30(2,3)39-29(37)34-27(28(36)33-22-26(35)38-6)31(4,5)40-32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,27H,22H2,1-6H3,(H,33,36)(H,34,37)/t27-/m0/s1.

What are the key properties of VVXZBFGGIBHPNP-MHZLTWQESA-N?

VVXZBFGGIBHPNP-MHZLTWQESA-N has a molecular weight of 562.73 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for VVXZBFGGIBHPNP-MHZLTWQESA-N is sourced from PubChem (CID 131717668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131717668 — identifiers, structure, computed properties (public domain)

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