2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate

C30H33ClN7O6P — CID 173106023

About 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate

2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate (PubChem CID 173106023) has the molecular formula C30H33ClN7O6P and a molecular weight of 654.06 g/mol. Its IUPAC name is 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate
• PubChem CID: 173106023
• Molecular Formula: C30H33ClN7O6P
• Molecular Weight: 654.06 g/mol
• Exact Mass: 653.19
• IUPAC Name: 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate
• SMILES: COP(=O)(CCOC(=O)Nc1ccc(NCC(Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1)OC
• InChI: InChI=1S/C30H33ClN7O6P/c1-42-45(41,43-2)17-16-44-30(40)35-26-12-10-25(11-13-26)32-20-27(18-22-6-4-3-5-7-22)34-29(39)15-8-23-19-24(31)9-14-28(23)38-21-33-36-37-38/h3-15,19,21,27,32H,16-18,20H2,1-2H3,(H,34,39)(H,35,40)
• InChIKey: YTXZJMKJPRXIEY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 158.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.06
LogP ≤ 5	5.20
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-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate?

The IUPAC name of 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate (CID 173106023) is 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate.

What is the SMILES notation for 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate?

The canonical SMILES for 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate is COP(=O)(CCOC(=O)Nc1ccc(NCC(Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1)OC.

What is the InChIKey of 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate?

The InChIKey is YTXZJMKJPRXIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN7O6P/c1-42-45(41,43-2)17-16-44-30(40)35-26-12-10-25(11-13-26)32-20-27(18-22-6-4-3-5-7-22)34-29(39)15-8-23-19-24(31)9-14-28(23)38-21-33-36-37-38/h3-15,19,21,27,32H,16-18,20H2,1-2H3,(H,34,39)(H,35,40).

What are the key properties of 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate?

2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate has a molecular weight of 654.06 g/mol, XLogP of 5.20, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate is sourced from PubChem (CID 173106023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).