methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate

C29H30N4O6 — CID 167490791

IUPACmethyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NNC(=O)CCc1ccc(NC(C)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C29H30N4O6/c1-18(23-10-6-8-20-7-4-5-9-24(20)23)30-29(38)25-17-22(31-19(2)34)13-11-21(25)12-14-26(35)32-33-27(36)15-16-28(37)39-3/h4-11,13,15-18H,12,14H2,1-3H3,(H,30,38)(H,31,34)(H,32,35)(H,33,36)/b16-15+/t18-/m1/s1
InChIKeyFZMLPSFLSHMUFI-WXWBBQJKSA-N
MW530.58 g/mol
LogP3.10
Rot. Bonds9

About methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate

methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate (PubChem CID 167490791) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
PubChem CID167490791
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Namemethyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NNC(=O)CCc1ccc(NC(C)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C29H30N4O6/c1-18(23-10-6-8-20-7-4-5-9-24(20)23)30-29(38)25-17-22(31-19(2)34)13-11-21(25)12-14-26(35)32-33-27(36)15-16-28(37)39-3/h4-11,13,15-18H,12,14H2,1-3H3,(H,30,38)(H,31,34)(H,32,35)(H,33,36)/b16-15+/t18-/m1/s1
InChIKeyFZMLPSFLSHMUFI-WXWBBQJKSA-N
XLogP3.10
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

Grl-0617
CID 24941262
5-(acetylamino)-2-methyl-N-[(1R)-1-(1-naphthalenyl)ethyl]benzamide
CID 44235889
SARS-CoV-2 PLpro Inhibitor, 6
CID 156907148
SARS-CoV-2 PLpro Inhibitor, 8
CID 156907157
PLpro inhibitor 7 [PMID: 36977673]
CID 164946795
5-amino-2-methyl-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 168291576
5-(acryloylamino)-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
CID 146681430
SARS-CoV-2 PLpro Inhibitor, 22
CID 156907271
SARS-CoV-2 PLpro Inhibitor, 2
CID 156907058
SARS-CoV-2 PLpro Inhibitor, 4
CID 156907119
methyl (E)-4-[2-[(E)-3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]prop-2-enoyl]hydrazinyl]-4-oxobut-2-enoate
CID 168288487
5-Amino-2-methyl-N-(1-(naphthalen-1-yl)ethyl)benzamide
CID 74369226

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate (CID 167490791) is methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NNC(=O)CCc1ccc(NC(C)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
The InChIKey is FZMLPSFLSHMUFI-WXWBBQJKSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-18(23-10-6-8-20-7-4-5-9-24(20)23)30-29(38)25-17-22(31-19(2)34)13-11-21(25)12-14-26(35)32-33-27(36)15-16-28(37)39-3/h4-11,13,15-18H,12,14H2,1-3H3,(H,30,38)(H,31,34)(H,32,35)(H,33,36)/b16-15+/t18-/m1/s1.
What are the key properties of methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate?
methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate has a molecular weight of 530.58 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[3-[4-acetamido-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate is sourced from PubChem (CID 167490791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).