2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate

C30H26Cl2IN9O4 — CID 89011887

About 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate

2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 89011887) has the molecular formula C30H26Cl2IN9O4 and a molecular weight of 774.41 g/mol. Its IUPAC name is 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate
• PubChem CID: 89011887
• Molecular Formula: C30H26Cl2IN9O4
• Molecular Weight: 774.41 g/mol
• Exact Mass: 773.05
• IUPAC Name: 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(NC(=O)OCCOCI)nc2)c(Cl)[nH]1
• InChI: InChI=1S/C30H26Cl2IN9O4/c31-22-8-9-24(42-18-35-40-41-42)20(15-22)7-11-26(43)36-23(14-19-4-2-1-3-5-19)29-38-27(28(32)39-29)21-6-10-25(34-16-21)37-30(44)46-13-12-45-17-33/h1-11,15-16,18,23H,12-14,17H2,(H,36,43)(H,38,39)(H,34,37,44)/b11-7+/t23-/m0/s1
• InChIKey: RSNVZKJQNFXQBT-BVRWQAIYSA-N
• XLogP: 5.83
• TPSA: 161.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.41
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate?

The IUPAC name of 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate (CID 89011887) is 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate?

The canonical SMILES for 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(NC(=O)OCCOCI)nc2)c(Cl)[nH]1.

What is the InChIKey of 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate?

The InChIKey is RSNVZKJQNFXQBT-BVRWQAIYSA-N. The full InChI is InChI=1S/C30H26Cl2IN9O4/c31-22-8-9-24(42-18-35-40-41-42)20(15-22)7-11-26(43)36-23(14-19-4-2-1-3-5-19)29-38-27(28(32)39-29)21-6-10-25(34-16-21)37-30(44)46-13-12-45-17-33/h1-11,15-16,18,23H,12-14,17H2,(H,36,43)(H,38,39)(H,34,37,44)/b11-7+/t23-/m0/s1.

What are the key properties of 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate?

2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 774.41 g/mol, XLogP of 5.83, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(iodomethoxy)ethyl N-[5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 89011887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).