methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate

C28H27Cl2N9O3 — CID 174632985

About methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate

methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 174632985) has the molecular formula C28H27Cl2N9O3 and a molecular weight of 608.49 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate
• PubChem CID: 174632985
• Molecular Formula: C28H27Cl2N9O3
• Molecular Weight: 608.49 g/mol
• Exact Mass: 607.16
• IUPAC Name: methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate
• SMILES: [H]/N=C\CC(C)CC(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc(-c2ccc(NC(=O)OC)cc2)c(Cl)nn1
• InChI: InChI=1S/C28H27Cl2N9O3/c1-17(11-12-31)13-23(34-26(40)10-5-19-14-20(29)6-9-25(19)39-16-32-37-38-39)24-15-22(27(30)36-35-24)18-3-7-21(8-4-18)33-28(41)42-2/h3-10,12,14-17,23,31H,11,13H2,1-2H3,(H,33,41)(H,34,40)/b10-5+,31-12-
• InChIKey: ZSWFRRZRUNSMIF-VFZFWCICSA-N
• XLogP: 5.54
• TPSA: 160.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.49
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate (CID 174632985) is methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate is [H]/N=C\CC(C)CC(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc(-c2ccc(NC(=O)OC)cc2)c(Cl)nn1.

What is the InChIKey of methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate?

The InChIKey is ZSWFRRZRUNSMIF-VFZFWCICSA-N. The full InChI is InChI=1S/C28H27Cl2N9O3/c1-17(11-12-31)13-23(34-26(40)10-5-19-14-20(29)6-9-25(19)39-16-32-37-38-39)24-15-22(27(30)36-35-24)18-3-7-21(8-4-18)33-28(41)42-2/h3-10,12,14-17,23,31H,11,13H2,1-2H3,(H,33,41)(H,34,40)/b10-5+,31-12-.

What are the key properties of methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate?

methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate has a molecular weight of 608.49 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-imino-3-methylpentyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 174632985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).