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

C30H25ClN8O4 — CID 140560726

IUPACmethyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
InChIInChI=1S/C30H25ClN8O4/c1-43-30(42)33-23-11-7-20(8-12-23)24-17-26(35-36-29(24)41)25(15-19-5-3-2-4-6-19)34-28(40)14-9-21-16-22(31)10-13-27(21)39-18-32-37-38-39/h2-14,16-18,25H,15H2,1H3,(H,33,42)(H,34,40)(H,36,41)/b14-9+/t25-/m0/s1
InChIKeyGRYSBFOBDMKXBP-SXAZAVRTSA-N
MW597.04 g/mol
LogP4.36
Rot. Bonds9

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

methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (PubChem CID 140560726) has the molecular formula C30H25ClN8O4 and a molecular weight of 597.04 g/mol. Its IUPAC name is methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
PubChem CID140560726
Molecular FormulaC30H25ClN8O4
Molecular Weight597.04 g/mol
Exact Mass596.17
IUPAC Namemethyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
InChIInChI=1S/C30H25ClN8O4/c1-43-30(42)33-23-11-7-20(8-12-23)24-17-26(35-36-29(24)41)25(15-19-5-3-2-4-6-19)34-28(40)14-9-21-16-22(31)10-13-27(21)39-18-32-37-38-39/h2-14,16-18,25H,15H2,1H3,(H,33,42)(H,34,40)(H,36,41)/b14-9+/t25-/m0/s1
InChIKeyGRYSBFOBDMKXBP-SXAZAVRTSA-N
XLogP4.36
TPSA156.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.04
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (CID 140560726) is methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.
What is the InChIKey of methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?
The InChIKey is GRYSBFOBDMKXBP-SXAZAVRTSA-N. The full InChI is InChI=1S/C30H25ClN8O4/c1-43-30(42)33-23-11-7-20(8-12-23)24-17-26(35-36-29(24)41)25(15-19-5-3-2-4-6-19)34-28(40)14-9-21-16-22(31)10-13-27(21)39-18-32-37-38-39/h2-14,16-18,25H,15H2,1H3,(H,33,42)(H,34,40)(H,36,41)/b14-9+/t25-/m0/s1.
What are the key properties of methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?
methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate has a molecular weight of 597.04 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 140560726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).