2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate

C31H33FN7O7P — CID 89048078

About 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate

2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate (PubChem CID 89048078) has the molecular formula C31H33FN7O7P and a molecular weight of 665.62 g/mol. Its IUPAC name is 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
• PubChem CID: 89048078
• Molecular Formula: C31H33FN7O7P
• Molecular Weight: 665.62 g/mol
• Exact Mass: 665.22
• IUPAC Name: 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
• SMILES: COP(=O)(CCOC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(C)ccc2-n2cnnn2)cc1F)OC
• InChI: InChI=1S/C31H33FN7O7P/c1-21-9-13-28(39-20-33-37-38-39)23(17-21)10-14-29(40)35-27(18-22-7-5-4-6-8-22)30(41)34-24-11-12-26(25(32)19-24)36-31(42)46-15-16-47(43,44-2)45-3/h4-14,17,19-20,27H,15-16,18H2,1-3H3,(H,34,41)(H,35,40)(H,36,42)/b14-10+/t27-/m0/s1
• InChIKey: VILAPCZVFVERJP-UBRULYAKSA-N
• XLogP: 4.52
• TPSA: 175.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate?

The IUPAC name of 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate (CID 89048078) is 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate.

What is the SMILES notation for 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate?

The canonical SMILES for 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate is COP(=O)(CCOC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(C)ccc2-n2cnnn2)cc1F)OC.

What is the InChIKey of 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate?

The InChIKey is VILAPCZVFVERJP-UBRULYAKSA-N. The full InChI is InChI=1S/C31H33FN7O7P/c1-21-9-13-28(39-20-33-37-38-39)23(17-21)10-14-29(40)35-27(18-22-7-5-4-6-8-22)30(41)34-24-11-12-26(25(32)19-24)36-31(42)46-15-16-47(43,44-2)45-3/h4-14,17,19-20,27H,15-16,18H2,1-3H3,(H,34,41)(H,35,40)(H,36,42)/b14-10+/t27-/m0/s1.

What are the key properties of 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate?

2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate has a molecular weight of 665.62 g/mol, XLogP of 4.52, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 89048078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).