methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid

C26H29F3N6O9 — CID 67644480

IUPACmethyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C[C@H](NC(C)=O)C(=O)N(c1ccccc1)[C@@H](NC(=O)Nc1ccc(C=NN)cc1)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N6O7.C2HF3O2/c1-15(31)27-19(13-20(32)36-2)22(33)30(18-7-5-4-6-8-18)21(23(34)37-3)29-24(35)28-17-11-9-16(10-12-17)14-26-25;3-2(4,5)1(6)7/h4-12,14,19,21H,13,25H2,1-3H3,(H,27,31)(H2,28,29,35);(H,6,7)/t19-,21+;/m0./s1
InChIKeyNBGDZVXLZURVMV-LZAGWAHOSA-N
MW626.55 g/mol
LogP1.33
Rot. Bonds10

About methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid

methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 67644480) has the molecular formula C26H29F3N6O9 and a molecular weight of 626.55 g/mol. Its IUPAC name is methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid
PubChem CID67644480
Molecular FormulaC26H29F3N6O9
Molecular Weight626.55 g/mol
Exact Mass626.19
IUPAC Namemethyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C[C@H](NC(C)=O)C(=O)N(c1ccccc1)[C@@H](NC(=O)Nc1ccc(C=NN)cc1)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N6O7.C2HF3O2/c1-15(31)27-19(13-20(32)36-2)22(33)30(18-7-5-4-6-8-18)21(23(34)37-3)29-24(35)28-17-11-9-16(10-12-17)14-26-25;3-2(4,5)1(6)7/h4-12,14,19,21H,13,25H2,1-3H3,(H,27,31)(H2,28,29,35);(H,6,7)/t19-,21+;/m0./s1
InChIKeyNBGDZVXLZURVMV-LZAGWAHOSA-N
XLogP1.33
TPSA218.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.55
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid 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 methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid (CID 67644480) is methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid is COC(=O)C[C@H](NC(C)=O)C(=O)N(c1ccccc1)[C@@H](NC(=O)Nc1ccc(C=NN)cc1)C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is NBGDZVXLZURVMV-LZAGWAHOSA-N. The full InChI is InChI=1S/C24H28N6O7.C2HF3O2/c1-15(31)27-19(13-20(32)36-2)22(33)30(18-7-5-4-6-8-18)21(23(34)37-3)29-24(35)28-17-11-9-16(10-12-17)14-26-25;3-2(4,5)1(6)7/h4-12,14,19,21H,13,25H2,1-3H3,(H,27,31)(H2,28,29,35);(H,6,7)/t19-,21+;/m0./s1.
What are the key properties of methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid?
methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 626.55 g/mol, XLogP of 1.33, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67644480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).