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

C31H34N7O7P — CID 89047996

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

2-dimethoxyphosphorylethyl N-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate (PubChem CID 89047996) has the molecular formula C31H34N7O7P and a molecular weight of 647.63 g/mol. Its IUPAC name is 2-dimethoxyphosphorylethyl N-[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-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
• PubChem CID: 89047996
• Molecular Formula: C31H34N7O7P
• Molecular Weight: 647.63 g/mol
• Exact Mass: 647.23
• IUPAC Name: 2-dimethoxyphosphorylethyl N-[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)cc1)OC
• InChI: InChI=1S/C31H34N7O7P/c1-22-9-15-28(38-21-32-36-37-38)24(19-22)10-16-29(39)35-27(20-23-7-5-4-6-8-23)30(40)33-25-11-13-26(14-12-25)34-31(41)45-17-18-46(42,43-2)44-3/h4-16,19,21,27H,17-18,20H2,1-3H3,(H,33,40)(H,34,41)(H,35,39)/b16-10+/t27-/m0/s1
• InChIKey: PUESFVBRHQXXQT-YOUPSONNSA-N
• XLogP: 4.38
• TPSA: 175.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.63
LogP ≤ 5	4.38
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-[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-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate (CID 89047996) is 2-dimethoxyphosphorylethyl N-[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-[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-[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)cc1)OC.

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

The InChIKey is PUESFVBRHQXXQT-YOUPSONNSA-N. The full InChI is InChI=1S/C31H34N7O7P/c1-22-9-15-28(38-21-32-36-37-38)24(19-22)10-16-29(39)35-27(20-23-7-5-4-6-8-23)30(40)33-25-11-13-26(14-12-25)34-31(41)45-17-18-46(42,43-2)44-3/h4-16,19,21,27H,17-18,20H2,1-3H3,(H,33,40)(H,34,41)(H,35,39)/b16-10+/t27-/m0/s1.

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

2-dimethoxyphosphorylethyl N-[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 647.63 g/mol, XLogP of 4.38, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dimethoxyphosphorylethyl N-[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 89047996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).