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

C31H26ClN9O4 — CID 66698483

IUPAC(2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
SMILESNC(=O)COC(=O)Nc1ccc(-c2cnnc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIInChI=1S/C31H26ClN9O4/c32-24-9-12-28(41-19-35-39-40-41)22(15-24)8-13-30(43)37-26(14-20-4-2-1-3-5-20)27-16-23(17-34-38-27)21-6-10-25(11-7-21)36-31(44)45-18-29(33)42/h1-13,15-17,19,26H,14,18H2,(H2,33,42)(H,36,44)(H,37,43)/b13-8+
InChIKeyFLTUDEPTDSEGDG-MDWZMJQESA-N
MW624.06 g/mol
LogP3.92
Rot. Bonds11

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

(2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 66698483) has the molecular formula C31H26ClN9O4 and a molecular weight of 624.06 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
PubChem CID66698483
Molecular FormulaC31H26ClN9O4
Molecular Weight624.06 g/mol
Exact Mass623.18
IUPAC Name(2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
SMILESNC(=O)COC(=O)Nc1ccc(-c2cnnc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIInChI=1S/C31H26ClN9O4/c32-24-9-12-28(41-19-35-39-40-41)22(15-24)8-13-30(43)37-26(14-20-4-2-1-3-5-20)27-16-23(17-34-38-27)21-6-10-25(11-7-21)36-31(44)45-18-29(33)42/h1-13,15-17,19,26H,14,18H2,(H2,33,42)(H,36,44)(H,37,43)/b13-8+
InChIKeyFLTUDEPTDSEGDG-MDWZMJQESA-N
XLogP3.92
TPSA179.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.06
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate?
The IUPAC name of (2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate (CID 66698483) is (2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate.
What is the SMILES notation for (2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate?
The canonical SMILES for (2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate is NC(=O)COC(=O)Nc1ccc(-c2cnnc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate?
The InChIKey is FLTUDEPTDSEGDG-MDWZMJQESA-N. The full InChI is InChI=1S/C31H26ClN9O4/c32-24-9-12-28(41-19-35-39-40-41)22(15-24)8-13-30(43)37-26(14-20-4-2-1-3-5-20)27-16-23(17-34-38-27)21-6-10-25(11-7-21)36-31(44)45-18-29(33)42/h1-13,15-17,19,26H,14,18H2,(H2,33,42)(H,36,44)(H,37,43)/b13-8+.
What are the key properties of (2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate?
(2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate has a molecular weight of 624.06 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 66698483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).