methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate

C28H36F3N5O6 — CID 75073247

About methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate

methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate (PubChem CID 75073247) has the molecular formula C28H36F3N5O6 and a molecular weight of 595.62 g/mol. Its IUPAC name is methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate
• PubChem CID: 75073247
• Molecular Formula: C28H36F3N5O6
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.26
• IUPAC Name: methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CC(NNC(=O)C(N)CCCCNC(=O)OCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C28H36F3N5O6/c1-41-26(39)22(16-19-10-4-2-5-11-19)34-24(37)17-23(28(29,30)31)35-36-25(38)21(32)14-8-9-15-33-27(40)42-18-20-12-6-3-7-13-20/h2-7,10-13,21-23,35H,8-9,14-18,32H2,1H3,(H,33,40)(H,34,37)(H,36,38)
• InChIKey: JAWOMNGMDVRBPC-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 160.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate (CID 75073247) is methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CC(NNC(=O)C(N)CCCCNC(=O)OCc1ccccc1)C(F)(F)F.

What is the InChIKey of methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate?

The InChIKey is JAWOMNGMDVRBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O6/c1-41-26(39)22(16-19-10-4-2-5-11-19)34-24(37)17-23(28(29,30)31)35-36-25(38)21(32)14-8-9-15-33-27(40)42-18-20-12-6-3-7-13-20/h2-7,10-13,21-23,35H,8-9,14-18,32H2,1H3,(H,33,40)(H,34,37)(H,36,38).

What are the key properties of methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate?

methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate has a molecular weight of 595.62 g/mol, XLogP of 2.25, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[2-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]hydrazinyl]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 75073247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).