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

C31H27ClN8O3 — CID 70253788

IUPACmethyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-methylpyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C)cc1
InChIInChI=1S/C31H27ClN8O3/c1-20-26(22-8-12-25(13-9-22)34-31(42)43-2)18-28(37-36-20)27(16-21-6-4-3-5-7-21)35-30(41)15-10-23-17-24(32)11-14-29(23)40-19-33-38-39-40/h3-15,17-19,27H,16H2,1-2H3,(H,34,42)(H,35,41)/b15-10+/t27-/m0/s1
InChIKeyARGAWPOUZMCKAP-ZOYLIWTNSA-N
MW595.06 g/mol
LogP5.37
Rot. Bonds9

About methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-methylpyridazin-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-methylpyridazin-4-yl]phenyl]carbamate (PubChem CID 70253788) has the molecular formula C31H27ClN8O3 and a molecular weight of 595.06 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-methylpyridazin-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-methylpyridazin-4-yl]phenyl]carbamate
PubChem CID70253788
Molecular FormulaC31H27ClN8O3
Molecular Weight595.06 g/mol
Exact Mass594.19
IUPAC Namemethyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-methylpyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C)cc1
InChIInChI=1S/C31H27ClN8O3/c1-20-26(22-8-12-25(13-9-22)34-31(42)43-2)18-28(37-36-20)27(16-21-6-4-3-5-7-21)35-30(41)15-10-23-17-24(32)11-14-29(23)40-19-33-38-39-40/h3-15,17-19,27H,16H2,1-2H3,(H,34,42)(H,35,41)/b15-10+/t27-/m0/s1
InChIKeyARGAWPOUZMCKAP-ZOYLIWTNSA-N
XLogP5.37
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.06
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methylpyridazin-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-methylpyridazin-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-methylpyridazin-4-yl]phenyl]carbamate (CID 70253788) is methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-methylpyridazin-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-methylpyridazin-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-methylpyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C)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-methylpyridazin-4-yl]phenyl]carbamate?
The InChIKey is ARGAWPOUZMCKAP-ZOYLIWTNSA-N. The full InChI is InChI=1S/C31H27ClN8O3/c1-20-26(22-8-12-25(13-9-22)34-31(42)43-2)18-28(37-36-20)27(16-21-6-4-3-5-7-21)35-30(41)15-10-23-17-24(32)11-14-29(23)40-19-33-38-39-40/h3-15,17-19,27H,16H2,1-2H3,(H,34,42)(H,35,41)/b15-10+/t27-/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-methylpyridazin-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-methylpyridazin-4-yl]phenyl]carbamate has a molecular weight of 595.06 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylpyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 70253788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).