2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid

C34H35F3N6O7S — CID 18392261

IUPAC2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(CN2CC[C@H](N(CC(=O)NCCc3ccccc3)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)ccn1
InChIInChI=1S/C32H34N6O5S.C2HF3O2/c1-43-26-9-7-24-8-10-27(19-25(24)18-26)44(41,42)38(21-30(39)36-15-11-22-5-3-2-4-6-22)29-13-16-37(32(29)40)20-23-12-14-35-28(17-23)31(33)34;3-2(4,5)1(6)7/h2-10,12,14,17-19,29H,11,13,15-16,20-21H2,1H3,(H3,33,34)(H,36,39);(H,6,7)/t29-;/m0./s1
InChIKeyIXOFKWNMYWVYPS-JMAPEOGHSA-N
MW728.75 g/mol
LogP3.31
Rot. Bonds12

About 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid

2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 18392261) has the molecular formula C34H35F3N6O7S and a molecular weight of 728.75 g/mol. Its IUPAC name is 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID18392261
Molecular FormulaC34H35F3N6O7S
Molecular Weight728.75 g/mol
Exact Mass728.22
IUPAC Name2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(CN2CC[C@H](N(CC(=O)NCCc3ccccc3)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)ccn1
InChIInChI=1S/C32H34N6O5S.C2HF3O2/c1-43-26-9-7-24-8-10-27(19-25(24)18-26)44(41,42)38(21-30(39)36-15-11-22-5-3-2-4-6-22)29-13-16-37(32(29)40)20-23-12-14-35-28(17-23)31(33)34;3-2(4,5)1(6)7/h2-10,12,14,17-19,29H,11,13,15-16,20-21H2,1H3,(H3,33,34)(H,36,39);(H,6,7)/t29-;/m0./s1
InChIKeyIXOFKWNMYWVYPS-JMAPEOGHSA-N
XLogP3.31
TPSA196.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.75
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid (CID 18392261) is 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(CN2CC[C@H](N(CC(=O)NCCc3ccccc3)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)ccn1.
What is the InChIKey of 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is IXOFKWNMYWVYPS-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H34N6O5S.C2HF3O2/c1-43-26-9-7-24-8-10-27(19-25(24)18-26)44(41,42)38(21-30(39)36-15-11-22-5-3-2-4-6-22)29-13-16-37(32(29)40)20-23-12-14-35-28(17-23)31(33)34;3-2(4,5)1(6)7/h2-10,12,14,17-19,29H,11,13,15-16,20-21H2,1H3,(H3,33,34)(H,36,39);(H,6,7)/t29-;/m0./s1.
What are the key properties of 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 728.75 g/mol, XLogP of 3.31, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18392261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).