N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid

C34H34F3N5O7S — CID 67367278

About N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid

N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 67367278) has the molecular formula C34H34F3N5O7S and a molecular weight of 713.74 g/mol. Its IUPAC name is N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67367278
• Molecular Formula: C34H34F3N5O7S
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.21
• IUPAC Name: N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2ccc(S(=O)(=O)N(CC(=O)NCc3ccccc3)[C@H]3CCN(Cc4cccc(C=NN)c4)C3=O)cc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H33N5O5S.C2HF3O2/c1-42-28-12-10-26-11-13-29(18-27(26)17-28)43(40,41)37(22-31(38)34-19-23-6-3-2-4-7-23)30-14-15-36(32(30)39)21-25-9-5-8-24(16-25)20-35-33;3-2(4,5)1(6)7/h2-13,16-18,20,30H,14-15,19,21-22,33H2,1H3,(H,34,38);(H,6,7)/t30-;/m0./s1
• InChIKey: MRQFYDABMZCZLM-CZCBIWLKSA-N
• XLogP: 3.88
• TPSA: 171.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid (CID 67367278) is N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid is COc1ccc2ccc(S(=O)(=O)N(CC(=O)NCc3ccccc3)[C@H]3CCN(Cc4cccc(C=NN)c4)C3=O)cc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is MRQFYDABMZCZLM-CZCBIWLKSA-N. The full InChI is InChI=1S/C32H33N5O5S.C2HF3O2/c1-42-28-12-10-26-11-13-29(18-27(26)17-28)43(40,41)37(22-31(38)34-19-23-6-3-2-4-7-23)30-14-15-36(32(30)39)21-25-9-5-8-24(16-25)20-35-33;3-2(4,5)1(6)7/h2-13,16-18,20,30H,14-15,19,21-22,33H2,1H3,(H,34,38);(H,6,7)/t30-;/m0./s1.

What are the key properties of N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid?

N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 713.74 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67367278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).