methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate

C30H30F3N3O7 — CID 10031500

About methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate

methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate (PubChem CID 10031500) has the molecular formula C30H30F3N3O7 and a molecular weight of 601.58 g/mol. Its IUPAC name is methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate
• PubChem CID: 10031500
• Molecular Formula: C30H30F3N3O7
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.20
• IUPAC Name: methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate
• SMILES: COC(=O)c1ccc(Cc2cc(NC(=O)OCc3ccccc3)c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2)cc1
• InChI: InChI=1S/C30H30F3N3O7/c1-18(2)25(26(38)30(31,32)33)35-24(37)16-36-15-21(13-19-9-11-22(12-10-19)28(40)42-3)14-23(27(36)39)34-29(41)43-17-20-7-5-4-6-8-20/h4-12,14-15,18,25H,13,16-17H2,1-3H3,(H,34,41)(H,35,37)
• InChIKey: NICZUYPQENTZJZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate?

The IUPAC name of methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate (CID 10031500) is methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate?

The canonical SMILES for methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate is COC(=O)c1ccc(Cc2cc(NC(=O)OCc3ccccc3)c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2)cc1.

What is the InChIKey of methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate?

The InChIKey is NICZUYPQENTZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O7/c1-18(2)25(26(38)30(31,32)33)35-24(37)16-36-15-21(13-19-9-11-22(12-10-19)28(40)42-3)14-23(27(36)39)34-29(41)43-17-20-7-5-4-6-8-20/h4-12,14-15,18,25H,13,16-17H2,1-3H3,(H,34,41)(H,35,37).

What are the key properties of methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate?

methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate has a molecular weight of 601.58 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate is sourced from PubChem (CID 10031500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).