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

C32H28ClN9O4 — CID 70252779

IUPACmethyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate
SMILESCNC(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1-c1ccc(NC(=O)OC)cc1
InChIInChI=1S/C32H28ClN9O4/c1-34-31(44)30-25(21-8-12-24(13-9-21)36-32(45)46-2)18-27(38-39-30)26(16-20-6-4-3-5-7-20)37-29(43)15-10-22-17-23(33)11-14-28(22)42-19-35-40-41-42/h3-15,17-19,26H,16H2,1-2H3,(H,34,44)(H,36,45)(H,37,43)/b15-10+/t26-/m0/s1
InChIKeyMFXFBJASBLFNQW-JFKODZOBSA-N
MW638.09 g/mol
LogP4.42
Rot. Bonds10

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

methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate (PubChem CID 70252779) has the molecular formula C32H28ClN9O4 and a molecular weight of 638.09 g/mol. Its IUPAC name is methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate
PubChem CID70252779
Molecular FormulaC32H28ClN9O4
Molecular Weight638.09 g/mol
Exact Mass637.20
IUPAC Namemethyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate
SMILESCNC(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1-c1ccc(NC(=O)OC)cc1
InChIInChI=1S/C32H28ClN9O4/c1-34-31(44)30-25(21-8-12-24(13-9-21)36-32(45)46-2)18-27(38-39-30)26(16-20-6-4-3-5-7-20)37-29(43)15-10-22-17-23(33)11-14-28(22)42-19-35-40-41-42/h3-15,17-19,26H,16H2,1-2H3,(H,34,44)(H,36,45)(H,37,43)/b15-10+/t26-/m0/s1
InChIKeyMFXFBJASBLFNQW-JFKODZOBSA-N
XLogP4.42
TPSA165.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.09
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate (CID 70252779) is methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate is CNC(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1-c1ccc(NC(=O)OC)cc1.
What is the InChIKey of methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate?
The InChIKey is MFXFBJASBLFNQW-JFKODZOBSA-N. The full InChI is InChI=1S/C32H28ClN9O4/c1-34-31(44)30-25(21-8-12-24(13-9-21)36-32(45)46-2)18-27(38-39-30)26(16-20-6-4-3-5-7-20)37-29(43)15-10-22-17-23(33)11-14-28(22)42-19-35-40-41-42/h3-15,17-19,26H,16H2,1-2H3,(H,34,44)(H,36,45)(H,37,43)/b15-10+/t26-/m0/s1.
What are the key properties of methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate?
methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate has a molecular weight of 638.09 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(methylcarbamoyl)pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 70252779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).